3-(2,5-dihydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 90862
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: O=C(/C=C/c1c(ccc(c1)O)O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(O)ccc1O
• InChI: InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)
• InChIKey: JXIPYOZBOMUUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,5-dihydroxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-2,5-Dihydroxycinnamic acid; (2E)-3-(2,5-Dihydroxyphenyl)acrylic acid 97%; (2E)-3-(2,5-Dihydroxyphenyl)acrylic acid; 2,5-Dihydroxycinnamic acid

Database IDs

• CAS Number: 636-01-1
• MDL Number: MFCD00075834
• PubChem SID: 162077571
• PubChem CID: 6442618; 181581
• Chemspider ID: 6442618
• Wikipedia Title: 2,5-Dihydroxycinnamic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.841259
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.13343753
• LogD (pH = 7.4): -1.7168957
• Log P: 1.5289556
• Molar Refractivity: 47.0217 cm^3
• Polarizability: 17.451979 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true