(2S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 798512
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: C(=O)([C@H](Cc1nc[nH]c1)O)O
• Canonical SMILES: O[C@H](C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1
• InChIKey: ACZFBYCNAVEFLC-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: (s)-2-hydroxy-3-(1h-imidazol-4-yl)propionic acid

Database IDs

• CAS Number: 14403-45-3

CALCULATED PROPERTIES

• Acid pKa: 3.3840225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.219769
• LogD (pH = 7.4): -3.089858
• Log P: -2.1892288
• Molar Refractivity: 35.8358 cm^3
• Polarizability: 13.939269 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%