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Homovanillic acid

Homovanillic acid structure

CAS No:
306-08-1
Formula:
C9H10O4
Chemical Name:
Homovanillic acid
Synonyms:
Benzeneacetic acid,4-hydroxy-3-methoxy-;Acetic acid,(4-hydroxy-3-methoxyphenyl)-;4-Hydroxy-3-methoxybenzeneacetic acid;HVA;3-Methoxy-4-hydroxyphenylacetic acid;Homovanillic acid;Vanilacetic acid;(4-Hydroxy-3-methoxyphenyl)acetic acid;NSC 16682;3′-Methoxy-4′-hydroxyphenylacetic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Homovanillic acid is a dopamine metabolite found to be associated with aromatic L-amino acid decarboxylase deficiency, celiac disease, growth hormone deficiency, and sepiapterin reductase deficiency.

Solid

Homovanillic acid is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It derives from a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.|A 3-O-methyl ETHER of (3,4-dihydroxyphenyl)acetic acid.

Homovanillic acid Basic Attributes

Molecular Weight：

182.17

Exact Mass：

182.17

EC Number：

206-176-7

UNII：

X77S6GMS36

NSC Number：

16682

DSSTox ID：

DTXSID5059791

HScode：

2918990090

Characteristics

PSA：

66.8

XLogP3：

0.4

Appearance：

Solid

Density：

1.3±0.1 g/cm3

Melting Point：

143.5 °C

Boiling Point：

368.7°C at 760 mmHg

Flash Point：

151.9±17.2 °C

Refractive Index：

1.573

Water Solubility：

soluble

Storage Conditions：

Store at RT.

Collision Cross Section：

134.15 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|149.57 Å² [M+Na]+ [CCS Type: DT, Method: stepped-field]|140.75 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|146.2 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|136 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|136.3 Å² [M-H]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

Drug Information

MeSH Entry Terms：

3 Methoxy 4 Hydroxyphenylacetic Acid

Homovanillic acid Use and Manufacturing

Uses

A neuroendocrine tumor marker. Dihydroxyphenylacetic Acid (DOPAC) metabolite.

Manufacturing Info：

Benzeneacetic acid, 4-hydroxy-3-methoxy-: ACTIVE

Computed Properties

Molecular Weight:182.17
XLogP3:0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:182.05790880
Monoisotopic Mass:182.05790880
Topological Polar Surface Area:66.8
Heavy Atom Count:13
Complexity:181
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes