3-(2,3-dihydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 125209
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1cc(c(c(c1)O)O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1O)O
• InChI: InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)
• InChIKey: SIUKXCMDYPYCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 2,3-dihydroxycinnamic acid
• Synonyms: trans-2,3-Dihydroxycinnamate; 3-(2,3-Dihydroxyphenyl)acrylic acid; 2,3-Dihydroxycinnamic acid

Database IDs

• CAS Number: 31082-90-3
• PubChem SID: 162219559
• PubChem CID: 5282146
• Wikipedia Title: 2,3-Dihydroxycinnamic_acid

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.101439655
• LogD (pH = 7.4): -1.7035939
• Log P: 1.5289556
• Molar Refractivity: 47.0217 cm^3
• Polarizability: 17.454218 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8744597