(3,4-Dimethoxyphenyl)acetic acid

HCID 7139
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
93-40-3
Standard SMILES
COc1ccc(CC(=O)O)cc1OC
InChIKey
WUAXWQRULBZETB-UHFFFAOYSA-N
Molecular formula
C10H12O4
Average molar mass
196.2 g/mol
Monoisotopic mass
196.07355886

Names & identifiers

Preferred name
(3,4-Dimethoxyphenyl)acetic acid
IUPAC
2-(3,4-dimethoxyphenyl)acetic acid
English name
(3,4-Dimethoxyphenyl)acetic acid
Molecular formula
C10H12O4
Molecular weight
196.2

Names & synonyms

93-40-3Homoveratric acid3,4-Dimethoxyphenylacetic acid2-(3,4-dimethoxyphenyl)acetic acid(3,4-DIMETHOXYPHENYL)ACETIC ACIDBenzeneacetic acid, 3,4-dimethoxy-3,4-Dimethoxybenzeneacetic acidYY50GIT3C7NSC-2753NSC-27897DTXSID5059086CHEBI:86655
Show more names
Homoveratrumic acidNSC 2753NSC 27897AKOS 90105Ivabradin-3ASISCHEM P20560AKOS BBS-00003748
RefChem:788470DTXCID6048836202-244-5(3,4-Dimethoxyphenyl) Acetic Acid3,4-Dimethoxyphenyl acetic acid(3,4-Dimethoxy-phenyl)-acetic acidAcetic acid, (3,4-dimethoxyphenyl)-MFCD00004335

Database identifiers

CAS
93-40-3
PubChem CID
7139
DTXSID
DTXSID5059086
ChEBI
CHEBI:86655
UNII
YY50GIT3C7
EC Number
202-244-5
Nikkaji
J46.682D

Properties

Computed structural properties

XLogP
1
Topological polar surface area
55.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
14

Experimental & physicochemical properties

Melting Point96 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
96 · 96-98 °C (lit.)
Boiling point
293.08 °C · 293.08°C (rough estimate)
Density
1.2166 · 1.2166 (rough estimate)
refractive index
1.543 · 1.5430 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 7.8% (4 of 51) of reports.

Warning

H315 (15.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (92.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 4 of 51 reports by companies.；There are 6 notifications provided by 47 of 51 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17872

3,4-Dimethoxyphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (15.7%)；Eye Irrit. 2 (92.2%)；STOT SE 3 (90.2%)

Regulatory information

Regulatory Information · 2 items

Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17872

3,4-Dimethoxyphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Safety data

wgk
3
tsca
TSCA listed
rtecs
AH0675000
hs_code
29189090
risk_code
36/37/38-22-36/37
Signal word
Warning

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, 3,4-dimethoxy-: ACTIVE

Applications

UsesHomoveratric Acid is a dopamine metabolite that inhibits brain mitochondrial respiration via monoamine oxidase/H2O2-dependent or non-dependent pathway.

UsesIt reacts with formaldehyde in the presence of acid to give an isochromanone.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: Homoveratric acid is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids.

Related reactions

97 records
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Compound notes

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