(2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 63553
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: c1(/C=C/C(=O)O)ccc(O)c(O)c1O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1O)O)O
• InChI: InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+
• InChIKey: RHGWNBSOWGUGPA-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
• Synonyms: (E)-3-(2,3,4-Trihydroxyphenyl)prop-2-enoic acid

Database IDs

• CAS Number: 13058-13-4
• MDL Number: MFCD03002815
• PubChem SID: 162029292
• PubChem CID: 21889163

CALCULATED PROPERTIES

• Acid pKa: 3.3771365
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8842104
• LogD (pH = 7.4): -2.1973698
• Log P: 1.2253903
• Molar Refractivity: 49.0026 cm^3
• Polarizability: 18.118742 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%