2-(4-Oxocyclohexyl)acetic Acid - CAS 52263-23-7

Catalog:	BB027760
Product Name:	2-(4-Oxocyclohexyl)acetic Acid
CAS:	52263-23-7
Synonyms:	2-(4-oxocyclohexyl)acetic acid; 2-(4-oxocyclohexyl)acetic acid

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Computed Properties

IUPAC Name:	2-(4-oxocyclohexyl)acetic acid
Description:	2-(4-Oxocyclohexyl)acetic Acid (CAS# 52263-23-7) is a useful research chemical.
Molecular Weight:	156.18
Molecular Formula:	C8H12O3
Canonical SMILES:	C1CC(=O)CCC1CC(=O)O
InChI:	InChI=1S/C8H12O3/c9-7-3-1-6(2-4-7)5-8(10)11/h6H,1-5H2,(H,10,11)
InChI Key:	JZAWBDIRCFFJBI-UHFFFAOYSA-N
Boiling Point:	327.45 °C at 760 mmHg
Density:	1.156 g/cm³
MDL:	MFCD09864369
LogP:	1.22040

Publication Number	Title	Priority Date
WO-2019196780-A1	Novel indoleamine 2,3-dioxygenase inhibitor, preparation method therefor, and use thereof	20180409
CA-3030102-A1	Industrial process for the preparation of cariprazine	20160708
EP-3215153-A1	Immunoregulatory agents	20141105
US-10106546-B2	Immunoregulatory agents	20141105
US-2016137652-A1	Immunoregulatory agents	20141105

PMID	Publication Date	Title	Journal
21587559	20100918	4-Oxocyclo-hexa-neacetic acid: catemeric hydrogen bonding and spontaneous resolution of a single conformational enanti-omer in an achiral ∊-keto acid	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

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[959574-98-2]
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[70199-62-1]
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[35153-16-3]
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[55441-25-3]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.078644241
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	156.078644241
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1