(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 800849
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)([C@H](Cc1ccc(cc1)O)O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)O)O
• InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1
• InChIKey: JVGVDSSUAVXRDY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (S)-2-Hydroxy-3-(4-hydroxy-phenyl)-propionic acid

Database IDs

• CAS Number: 23508-35-2

CALCULATED PROPERTIES

• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5839648
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0299335
• LogD (pH = 7.4): -2.4710226
• Log P: 0.88093156
• Molar Refractivity: 45.4397 cm^3
• Polarizability: 17.64625 Å^3

PROPERTIES

Product Information

• Purity: 98%