[ CAS No. 615-13-4 ] {[proInfo.proName]}

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2D 3D

Structure of 615-13-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 615-13-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 615-13-4 ]

SDS Specification

Alternatived Products of [ 615-13-4 ]

Product Details of [ 615-13-4 ]

CAS No. :	615-13-4	MDL No. :	MFCD00003792
Formula :	C₉H₈O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMJJFEIKYGFCAT-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	11983
Synonyms :

Calculated chemistry of [ 615-13-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.27
TPSA :	17.07 ?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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.56 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.11 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.11 mg/ml ; 0.000832 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Safety of [ 615-13-4 ]

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

Application In Synthesis of [ 615-13-4 ]

* 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 [ 615-13-4 ]
Downstream synthetic route of [ 615-13-4 ]

[ 615-13-4 ] Synthesis Path-Upstream 1~1

1
[ 615-13-4 ]
[ 17623-96-0 ]

Reference： [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 11, p. 1453 - 1461

[ 615-13-4 ] Synthesis Path-Downstream 1~8

1
[ 615-13-4 ]
[ 116530-60-0 ]

Yield	Reaction Conditions	Operation in experiment
49.5%	With nitric acid; In chloroform; at -20℃; for 1h;	In the single neck 250ml flask was added 5.6g 2-indanone and 40mL chloroform. 13mL 95% fuming nitric acid was measured. Both will be placed in a low temperature bath cooled to below -20C. Cooled 2-indanone was slowly added cooled fuming nitric acid. The reaction system was stirred vigorously while adding dropwise for 40 minutes. After the addition was complete by TLC trace (developing solvent: chloroform:methanol = 100:1, product Rf = 0.64,2- indanone Rf = 0.79). The reaction was continued at -20C for 20 minutes until reaction completion. With 60mL 10% sodium hydroxide solution was mixed with ice water to quench the reaction. The reaction system presents two layers in a separating funnel. The upper layer was extracted with chloroform (3 × 30mL). The combined organic phases was washed with saturated brine until neutral. The organic solvent was evaporated by a rotary evaporator to give a yellow solid. Recrystallization using ethyl acetate and cyclohexane then cooling gave reddish-brown crystals. Filtration gave 3.8g 5-nitro-2-indanone, yield 49.5%, mp 141-143C.
49.5%	With nitric acid; In chloroform; at -20℃;	It has been reported that 2-indanone is able to convert to 5-nitro-2-indanone by fuming nitric acid with vigorous stirring at -20 C according to modified published methodology [36] . To a cooled solution of 5.6 g 2-indanone in 40 mL chloroform was dropped slowly with 13 mL fuming nitric acid with vigorous stirring in 45 min at -20 C. After the addition was completed, the mixture was then stirred further for 20 min, poured into a mixture of sodium hydroxide (6.5 g) in water and ice (ca. 50 mL), and then extracted twice with ethyl acetate. The combined extracts were washed with water until neutral, dried over magnesium sulfate, and evaporated in vacuum to yield yellow solid. Chloroform was used as the eluent in column chromatography. Finally, the crude product was recrystallized from ethyl acetate/hexane to give 3.7 g of product (49.5% yield). m.p.:142-144 C (lit [36] 141-143 C).

Reference： [1]Journal of the American Chemical Society,1997,vol. 119,p. 12722 - 12726
[2]Patent: CN105315204,2016,A .Location in patent: Paragraph 0028; 0032; 0033
[3]European Journal of Medicinal Chemistry,2017,vol. 138,p. 738 - 747
[4]Chemische Berichte,1899,vol. 32,p. 28,31

2
[ 615-13-4 ]
[ 694-87-1 ]

Reference： [1]Tetrahedron Letters,1982,vol. 23,p. 3665 - 3668

3
[ 7697-37-2 ]
[ 615-13-4 ]
[ 116530-60-0 ]

Reference： [1]Chemische Berichte,1899,vol. 32,p. 28,31

4
[ 95-13-6 ]
oxygen [ No CAS ]
[ 768-22-9 ]
[ 495-78-3 ]
[ 4370-02-9 ]
[ 615-13-4 ]

Reference： [1]Chemische Berichte,1951,vol. 84,p. 122,123

5
[ 613-73-0 ]
[ 615-13-4 ]

Reference： [1]Journal of the Chemical Society,1922,vol. 121,p. 1570

6
indan-2-one propane-1,3-diol ketal [ No CAS ]
[ 50-00-0 ]
[ 74-85-1 ]
[ 124-38-9 ]
[ 201230-82-2 ]
[ 694-87-1 ]
[ 32796-95-5 ]
[ 615-13-4 ]

Reference： [1]Beilstein Journal of Organic Chemistry,2013,vol. 9,p. 1668 - 1676

7
[ 615-13-4 ]
[ 694-87-1 ]
[ 32796-95-5 ]

Reference： [1]Beilstein Journal of Organic Chemistry,2013,vol. 9,p. 1668 - 1676

8
indan-2-one cis-2-butene-1,4-diol ketal [ No CAS ]
[ 124-38-9 ]
[ 201230-82-2 ]
[ 694-87-1 ]
[ 32796-95-5 ]
[ 106-99-0 ]
[ 615-13-4 ]

Reference： [1]Beilstein Journal of Organic Chemistry,2013,vol. 9,p. 1668 - 1676

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Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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P233	Keep container tightly closed.
P234	Keep only in original container.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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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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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.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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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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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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H201	Explosive; mass explosion hazard
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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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. 615-13-4 ] {[proInfo.proName]}

Quality Control of [ 615-13-4 ]

Related Doc. of [ 615-13-4 ]

Product Details of [ 615-13-4 ]

Calculated chemistry of [ 615-13-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 615-13-4 ]

Application In Synthesis of [ 615-13-4 ]

[ 615-13-4 ] Synthesis Path-Upstream 1~1

[ 615-13-4 ] Synthesis Path-Downstream 1~8

Technical Information

Related Functional Groups of [ 615-13-4 ]

Aryls

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 615-13-4 ]