[ CAS No. 6937-03-7 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 6937-03-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6937-03-7 ]

SDS Specification

Alternatived Products of [ 6937-03-7 ]

Product Details of [ 6937-03-7 ]

CAS No. :	6937-03-7	MDL No. :	MFCD04039316
Formula :	C₇H₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVWWNEYBEFASMP-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	236984
Synonyms :

Calculated chemistry of [ 6937-03-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.92
TPSA :	65.21 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.19 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	8.11 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.87 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 6937-03-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 6937-03-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 6937-03-7 ]
Downstream synthetic route of [ 6937-03-7 ]

[ 6937-03-7 ] Synthesis Path-Upstream 1~2

1
[ 6937-03-7 ]
[ 67-63-0 ]
[ 42182-25-2 ]

Reference： [1] Patent: US2012/244120, 2012, A1,

2
[ 6937-03-7 ]
[ 917-54-4 ]
[ 42182-25-2 ]

Yield	Reaction Conditions	Operation in experiment
20%	at -78 - 0℃; for 3.66667 h; Inert atmosphere	To a stirred solution of methyl-2-aminopyridine-4-carboxylate (35) (1.00 g, 6.57 mmol) in THF (100 mL), at ?78° C. under nitrogen, was added methyllithium (1.6 M in diethyl ether, 16.4 mL, 26.3 mmol), over 10 min. After a further 30 min at ?78° C., the viscous reaction mixture was warmed to 0° C. After a further 3 hr, the reaction was quenched at 0° C. by the cautious addition of iso-propanol (8.0 mL). The mixture was warmed to RT, brine (200 mL) and EtOAc (150 mL) were added, and the layers were separated. The aqueous layer was extracted with EtOAc (3×100 mL), and the combined organic extracts were dried and the solvents removed in vacuo. The crude residue was purified by column chromatography (SiO₂, 80 g, 0-8percent MeOH in EtOAc, gradient elution) to give 1-(2-aminopyridin-4-yl)ethanone (36) (176 mg, 20percent) as a yellow powder: m/z 137 (M+H)⁺ (ES⁺).

Reference： [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 5, p. 1727 - 1746
[2] Patent: US2016/45512, 2016, A1, . Location in patent: Paragraph 0525; 0526

[ 6937-03-7 ] Synthesis Path-Downstream 1~1

1
[ 6937-03-7 ]
[ 26346-85-0 ]
C₁₇H₁₆N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In ethanol; at 70℃;	General procedure: Sodium carbonate (0.96 g, 9.06 mmol) was added after dissolving 6-aminonicotinate (1.5 g, 9.96 mmol) and G (2.2 g, 9.06 mmol) inethanol. The mixture was stirred at 70 C for 6 to 8 h. The solvent wasremoved under reduced pressure. The residue was added with waterand ethyl acetate to dissolve. The extracts were combined and washedby saturated brine. The organic phase was concentrated in vacuo afterdrying over anhydrous sodium sulfate and purified by column chromatographyto acquire expected compound H as a yellow solid. Yield1.13 g, 42.16%. 1H NMR (300 MHz, DMSO) δ 9.48 (s, 1H), 8.61 (s, 1H),8.33 (d, J = 9.6 Hz, 1H), 7.63 (s, 2H), 7.33 (t, J = 9.1 Hz, 1H), 7.24 -6.89 (m, 2H), 4.22 (q, J=7.5 Hz, 2H), 3.91 (s, 3H), 1.56 (t, J=7.4 Hz,3H). 13C NMR (75 MHz, DMSO-d6) δ 165.56, 156.44, 144.31, 132.01,129.58, 128.67, 124.23, 120.93, 116.26, 115.29, 114.45, 112.63,64.21, 52.73, 15.26.

Reference： [1]Bioorganic and Medicinal Chemistry,2020,vol. 28

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Isomers

Technical Information

? Acyl Group Substitution ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Halogenation ? Heat of Combustion ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Amines ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

Historical Records

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P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
Prevention
Code	Phrase
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P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P307	IF exposed:
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P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P335	Brush off loose particles from skin.
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H228	Flammable solid
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H370	Causes damage to organs
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 6937-03-7 ] {[proInfo.proName]}

Quality Control of [ 6937-03-7 ]

Related Doc. of [ 6937-03-7 ]

Product Details of [ 6937-03-7 ]

Calculated chemistry of [ 6937-03-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6937-03-7 ]

Application In Synthesis of [ 6937-03-7 ]

[ 6937-03-7 ] Synthesis Path-Upstream 1~2

[ 6937-03-7 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 6937-03-7 ]

Esters

Amines

Related Parent Nucleus of [ 6937-03-7 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 6937-03-7 ]

Related Parent Nucleus of
[ 6937-03-7 ]