(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid

• ChemBase ID: 293121
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: O=C(O)[C@H](O)Cc1ccc(O)c(O)c1
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(c(c1)O)O)O
• InChI: InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
• InChIKey: PAFLSMZLRSPALU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
• IUPAC Traditional name: (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
• Synonyms: (R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid

Database IDs

• CAS Number: 76822-21-4
• MDL Number: MFCD09038703
• PubChem SID: 180678652
• PubChem CID: 11600642

CALCULATED PROPERTIES

• Acid pKa: 3.2582247
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6451274
• LogD (pH = 7.4): -2.8628397
• Log P: 0.57736623
• Molar Refractivity: 47.4206 cm^3
• Polarizability: 18.314554 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 85%