3-Hydroxy-4-methoxybenzeneacetic acid

HCID 160562CAS 1131-94-8

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Grundinformationen

Standard-SMILES: COc1ccc(CC(=O)O)cc1O
InChIKey: BWXLCOBSWMQCGP-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Überblick

Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is a member of phenylacetic acids, a member of phenols and an aromatic ether. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid.

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-4-methoxybenzeneacetic acid
IUPAC: 2-(3-hydroxy-4-methoxyphenyl)acetic acid
Englischer Name: 3-Hydroxy-4-methoxyphenylacetic acid
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

1131-94-8Isohomovanillic acid4-Methoxy-3-hydroxyphenylacetic acidHomo-iso-vanillic acid3-Hydroxy-4-methoxybenzeneacetic acidCHEBI:70818DTXSID10150287RefChem:149425DTXCID00727782-(3-hydroxy-4-methoxyphenyl)acetic acid3-Hydroxy-4-methoxyphenylacetic acidHomoisovanillic acid

Weitere Namen anzeigen

isohomovanillicaci3-Hydroxy-4-methoxyphenyL3-Hydroxy-4-methoxyphenylaceticAcid>3-Hydroxy-4-methoxyphenylacetic acid 97%

(3-hydroxy-4-methoxyphenyl)acetic acidMFCD000168292-(3-hydroxy-4-methoxyphenyl) acetic acid3-Hydroxy-4-methoxyphenylacetic acid;iso-HVA;Homoisovanillic acidBenzeneacetic acid, 3-hydroxy-4-methoxy-HomoisovanillateIsohomovanillate2-(3-hydroxy-4-methoxy-phenyl)acetic acid

Datenbank-Bezeichner

CAS: 1131-94-8
PubChem CID: 160562
DTXSID: DTXSID10150287
ChEMBL: CHEMBL1299652
ChEBI: CHEBI:70818
EC Number: 670-463-7
Nikkaji: J1.169.302D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 180

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-132 °C
Siedepunkt: 371.3 · 371.3±27.0 °C(Predicted)
Dichte: 1.307 · 1.307±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.36 · 4.36±0.10(Predicted)
Farbe: Pale Beige
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)
InChIKey: BWXLCOBSWMQCGP-UHFFFAOYSA-N
SMILES: COc1ccc(CC(O)=O)cc1O
CAS Datenbank: 1131 · 1131-94-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen · 1 Eintrag

Verwenden3-Hydroxy-4-methoxyphenylacetic acid 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).