[ CAS No. 704-91-6 ] {[proInfo.proName]}

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2D 3D

Structure of 704-91-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 704-91-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 704-91-6 ]

SDS Specification

Alternatived Products of [ 704-91-6 ]

Product Details of [ 704-91-6 ]

CAS No. :	704-91-6	MDL No. :	MFCD06804571
Formula :	C₈H₆N₂O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DNCVTVVLMRHJCJ-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	16227938
Synonyms :

Calculated chemistry of [ 704-91-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.05
TPSA :	65.98 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.585 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.28 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.863 mg/ml ; 0.00532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Safety of [ 704-91-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 704-91-6 ]

* 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.

Downstream synthetic route of [ 704-91-6 ]

[ 704-91-6 ] Synthesis Path-Downstream 1~3

2
[ 478169-77-6 ]
[ 704-91-6 ]

Yield	Reaction Conditions	Operation in experiment
800 mg (97%)	With potassium tert-butylate; In dimethyl sulfoxide;	To a stirred solution of potassium tert-butoxide (8.1 g, 73 mmol) in DMSO (30 mL) was added a solution of 3-[(E)-(tert-butylthio)diazenyl]-4-methylbenzoic acid (1.9 g, 7.3 mmol) at RT. The mixture was stirred overnight, followed by the adition of ice water. The aqueous layer was extracted with ethyl acetate. The organic layer was dicarded. The pH of the aqueous layer was adjusted to 4-5 with aqueous 1N HCl. The aqueous layer was extracted with ethyl acetate. The organic layer was washed with brine, dried over MgSO4, filtered and concentrated in vacuo to afford 800 mg (97percent) of 1H-indazole-6-carboxylic acid as a tan solid: 1H NMR (400 MHz. DMSO-d6) delta 13.4, 13.0, 8.2, 8.1, 7.9, 7.7.

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 8219 - 8248
[2]Patent: US2003/73707,2003,A1

3
[ 704-91-6 ]
[ 6530-09-2 ]
[ 110-17-8 ]
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-1H-indazole-6-carboxamide fumarate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 8219 - 8248

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 704-91-6 ]

Carboxylic Acids

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1H-Indazole-7-carboxylic acid

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Related Parent Nucleus of
[ 704-91-6 ]

Indazoles

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1H-Indazole-5-carboxylic acid

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7-Methyl-1H-indazole-5-carboxylic acid

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P321
P322
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P342	If experiencing respiratory symptoms:
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P378
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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:
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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
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[ CAS No. 704-91-6 ] {[proInfo.proName]}

Quality Control of [ 704-91-6 ]

Related Doc. of [ 704-91-6 ]

Product Details of [ 704-91-6 ]

Calculated chemistry of [ 704-91-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 704-91-6 ]

Application In Synthesis of [ 704-91-6 ]

[ 704-91-6 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 704-91-6 ]

Carboxylic Acids

Related Parent Nucleus of [ 704-91-6 ]

Indazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 704-91-6 ]

Related Parent Nucleus of
[ 704-91-6 ]