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

• ChemBase ID: 103276
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: OC(=O)[C@H](Cc1c[nH]cn1)NC=O
• Canonical SMILES: OC(=O)[C@@H](NC=O)Cc1c[nH]cn1
• InChI: InChI=1S/C7H9N3O3/c11-4-10-6(7(12)13)1-5-2-8-3-9-5/h2-4,6H,1H2,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1
• InChIKey: WFQVSLVQIFFQQN-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-imidazol-4-yl)-2-formamidopropanoic acid
• IUPAC Traditional name: (2S)-3-(1H-imidazol-4-yl)-2-formamidopropanoic acid
• Synonyms: N-FORMYL-L-HISTIDINE

Database IDs

• CAS Number: 15191-21-6
• EC Number: 239-248-1
• PubChem SID: 162090571
• PubChem CID: 3246645

CALCULATED PROPERTIES

• Acid pKa: 3.4041522
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.554725
• LogD (pH = 7.4): -3.4095538
• Log P: -2.5250924
• Molar Refractivity: 42.4466 cm^3
• Polarizability: 16.388414 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C