4-Hydroxy-3,5-dimethoxycinnamic acid

HCID 637775CAS 530-59-6

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Grundinformationen

Standard-SMILES: COc1cc(/C=C/C(=O)O)cc(OC)c1O
InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N
Summenformel: C11H12O5
Durchschnittliche Molmasse: 224,21 g/mol
Monoisotopische Masse: 224,06847348

Überblick

Trans-sinapic acid is a sinapic acid in which the double bond has trans-configuration. It has a role as a MALDI matrix material and a plant metabolite. It is a conjugate acid of a trans-sinapate.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3,5-dimethoxycinnamic acid
IUPAC: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

Namen und Synonyme

trans-sinapic acid7362-37-0SINAPINATESinapateSynapoic acid(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid(E)-Sinapic acid4-Hydroxy-3,5-dimethoxycinnamic acid(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acidtrans-sinapinic acid

Weitere Namen anzeigen

2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acidCinnamic acid, 4-hydroxy-3,5-dimethoxy-, (E)-(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acidCHEMBL1093412-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-P0I60993EC

Datenbank-Bezeichner

CAS: 530-59-6、7362-37-0
PubChem CID: 637775
DTXSID: DTXSID201355800
ChEMBL: CHEMBL109341
ChEBI: CHEBI:15714
UNII: P0I60993EC
EC Number: 963-044-8
Nikkaji: J11.713G、J635.345B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 76 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 249

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Melting Point192 °C

Physical DescriptionSolid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.