3-Hydroxy-4-methoxyphenylacetic acid - CAS 1131-94-8

Name: 3-Hydroxy-4-methoxyphenylacetic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB003138
Product Name:	3-Hydroxy-4-methoxyphenylacetic acid
CAS:	1131-94-8
Synonyms:	2-(3-hydroxy-4-methoxyphenyl)acetic acid

Technical Data

IUPAC Name:	2-(3-hydroxy-4-methoxyphenyl)acetic acid
Description:	3-Hydroxy-4-methoxyphenylacetic acid (CAS# 1131-94-8) is a 4-O-methylated metabolite of catechol amines in man. 3-Hydroxy-4-methoxyphenylacetic acid is also a metabolite of 3,4-dihydroxyphenylalanine (DOPA) analogues as well as a metabolite of Hydroxytyrosol (H977000).
Molecular Weight:	182.17
Molecular Formula:	C9H10O4
Canonical SMILES:	COC1=C(C=C(C=C1)CC(=O)O)O
InChI:	InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChI Key:	BWXLCOBSWMQCGP-UHFFFAOYSA-N
Boiling Point:	371.3 °C at 760 mmHg
Melting Point:	128 °C
Purity:	95 %
Density:	1.307 g/cm³
Appearance:	Solid
Storage:	Inert atmosphere, Room Temperature
MDL:	MFCD00016829
LogP:	1.02790

GHS Hazard Statement:	H302 (95.12%): 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

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Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.05790880
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	182.05790880
Rotatable Bond Count:	3
Topological Polar Surface Area:	66.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6