2,3-dihydroxy-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 304111
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: c1c(ccc(c1)C(C(C(=O)O)O)O)O
• Canonical SMILES: OC(=O)C(C(c1ccc(cc1)O)O)O
• InChI: InChI=1S/C9H10O5/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,10-12H,(H,13,14)
• InChIKey: LERAXVLCHXAZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: 2,3-Dihydroxy-3-(4-hydroxyphenyl) propanoic acid

Database IDs

• CAS Number: 100201-57-8

CALCULATED PROPERTIES

• Acid pKa: 3.3472793
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.176008
• LogD (pH = 7.4): -3.4573667
• Log P: -0.038064618
• Molar Refractivity: 46.6472 cm^3
• Polarizability: 18.323677 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder