(2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 798596
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C(=O)([C@@H](Cc1nc[nH]c1)N)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1
• InChIKey: HNDVDQJCIGZPNO-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: D-histidine
• Synonyms: d-2-amino-3-(4-imidazolyl)propionic acid

Database IDs

• CAS Number: 351-50-8

CALCULATED PROPERTIES

• Acid pKa: 1.8547646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.85503
• LogD (pH = 7.4): -3.2925096
• Log P: -3.293445
• Molar Refractivity: 37.4933 cm^3
• Polarizability: 14.774462 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%