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DOPAC

DOPAC structure

CAS No:
102-32-9
Formula:
C8H8O4
Chemical Name:
DOPAC
Synonyms:
Benzeneacetic acid,3,4-dihydroxy-;Acetic acid,(3,4-dihydroxyphenyl)-;3,4-Dihydroxybenzeneacetic acid;DOPAC;Homoprotocatechuic acid;Ba 2773;Dopacetic acid;(3,4-Dihydroxyphenyl)acetic acid;Dihydroxyphenylacetic acid;NSC 73191;3′,4′-Dihydroxyphenylacetic acid;2-(3,4-Dihydroxyphenyl)acetic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

beige to light brown crystalline powder

Solid

(3,4-dihydroxyphenyl)acetic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate.|A deaminated metabolite of LEVODOPA.

DOPAC Basic Attributes

Molecular Weight：

168.15

Exact Mass：

168.15

EC Number：

203-024-1

UNII：

KEX5N0R4N5

NSC Number：

73191

DSSTox ID：

DTXSID9074430

HScode：

29182900

Characteristics

PSA：

77.8

XLogP3：

0.5

Appearance：

Solid

Density：

1.3037 (rough estimate)

Melting Point：

128.5 °C

Boiling Point：

257.07°C (rough estimate)

Flash Point：

221.0±21.1 °C

Refractive Index：

1.5090 (estimate)

Water Solubility：

water: soluble 50mg/mL, clear, almost colorless;soluble in water and methanol.

Storage Conditions：

-20ºC

Vapor Pressure：

0mmHg at 25°C

PKA：

4.25(at 30 °C)

Dissociation Constants：

4.25 (at 30 °C)

Collision Cross Section：

125.7 Å² [M-H2O-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|139.9 Å² [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|140.4 Å² [M-2H+Na]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

26-36

RTECS Number：

AH0590000

Marks：

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

3,4-dihydroxyphenylacetic acid has known human metabolites that include 3-hydroxyphenylacetic acid, 4-hydroxyphenylacetic acid, and Protocatehuic acid.

MeSH Entry Terms：

3,4 Dihydroxyphenylacetic Acid

DOPAC Use and Manufacturing

3,4-Dihydroxyphenylacetic Acid is a metabolite of Dopamine (D533782).

Computed Properties

Molecular Weight:168.15
XLogP3:0.5
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:168.04225873
Monoisotopic Mass:168.04225873
Topological Polar Surface Area:77.8
Heavy Atom Count:12
Complexity:168
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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