Isochroman-1-carboxylic Acid - CAS 13328-85-3

Catalog:	BB007724
Product Name:	Isochroman-1-carboxylic Acid
CAS:	13328-85-3
Synonyms:	3,4-dihydro-1H-2-benzopyran-1-carboxylic acid; 3,4-dihydro-1H-isochromene-1-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	3,4-dihydro-1H-isochromene-1-carboxylic acid
Description:	Isochroman-1-carboxylic Acid (CAS# 13328-85-3) is a useful research chemical.
Molecular Weight:	178.18
Molecular Formula:	C10H10O3
Canonical SMILES:	C1COC(C2=CC=CC=C21)C(=O)O
InChI:	InChI=1S/C10H10O3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)
InChI Key:	ZHCPCHSZBGPHCK-UHFFFAOYSA-N
LogP:	1.38500

Publication Number	Title	Priority Date
WO-2021025102-A1	Medicine for preventing and/or treating insulin-dependent diabetes mellitus	20190806
WO-2020020858-A1	Boronic acid derivatives	20180726
KR-20200095519-A	Method for preparing 2-(5-methoxyisochroman-1-yl)-4,5-dihydro-1H-imidazole and hydrogen sulfate salt thereof	20171201
TW-201831471-A	Modulator of cystic fibrosis transmembrane conductance regulating protein and use method thereof	20170224
AU-2017269256-A1	Aminoacylindazole immunomodulators for treatment of autoimmune diseases	20160523

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, 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:	1.4