2-[(1H-imidazole-1-carbonyl)amino]acetamide

• ChemBase ID: 280944
• Molecular Formular: C6H8N4O2
• Molecular Mass: 168.15332
• Monoisotopic Mass: 168.06472552
• SMILES: n1(C(=O)NCC(=O)N)cncc1
• Canonical SMILES: NC(=O)CNC(=O)n1cncc1
• InChI: InChI=1S/C6H8N4O2/c7-5(11)3-9-6(12)10-2-1-8-4-10/h1-2,4H,3H2,(H2,7,11)(H,9,12)
• InChIKey: OMYKLVHLQVXVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-imidazole-1-carbonyl)amino]acetamide
• IUPAC Traditional name: 2-(imidazole-1-carbonylamino)acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099682
• PubChem SID: 180666475
• PubChem CID: 39871170

CALCULATED PROPERTIES

• Acid pKa: 14.858574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2648215
• LogD (pH = 7.4): -2.2642512
• Log P: -2.2642438
• Molar Refractivity: 39.7633 cm^3
• Polarizability: 15.191556 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.443

Product Information

• Purity: 95%