Chroman-4-carboxylic Acid - CAS 20426-80-6

Catalog:	BB015915
Product Name:	Chroman-4-carboxylic Acid
CAS:	20426-80-6
Synonyms:	3,4-dihydro-2H-1-benzopyran-4-carboxylic acid; 3,4-dihydro-2H-chromene-4-carboxylic acid

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Computed Properties

IUPAC Name:	3,4-dihydro-2H-chromene-4-carboxylic acid
Description:	Chroman-4-carboxylic Acid (CAS# 20426-80-6) is a useful research chemical.
Molecular Weight:	178.18
Molecular Formula:	C10H10O3
Canonical SMILES:	C1COC2=CC=CC=C2C1C(=O)O
InChI:	InChI=1S/C10H10O3/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,11,12)
InChI Key:	RGWHTTALQBHDGZ-UHFFFAOYSA-N
LogP:	1.63730

Publication Number	Title	Priority Date
WO-2021208963-A1	Bcl-2 inhibitor	20200415
WO-2021204930-A1	Substituted condensed azines as anthelmintic compounds	20200409
WO-2021122911-A1	Anthelmintic compounds comprising a quinoline structure	20191218
WO-2020147848-A1	Tricyclic substituted oxaspiro derivative, preparation method therefor, and pharmaceutical use thereof	20190117
US-2020207749-A1	Compounds for use as therapeutically active substances in the treatment of retinal diseases	20181228

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	202
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.062994177
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.062994177
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5