methyl 2-[(1H-imidazole-1-carbonyl)amino]acetate

• ChemBase ID: 280984
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1(C(=O)NCC(=O)OC)cncc1
• Canonical SMILES: COC(=O)CNC(=O)n1cncc1
• InChI: InChI=1S/C7H9N3O3/c1-13-6(11)4-9-7(12)10-3-2-8-5-10/h2-3,5H,4H2,1H3,(H,9,12)
• InChIKey: NFIMTWGTNSFCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1H-imidazole-1-carbonyl)amino]acetate
• IUPAC Traditional name: methyl 2-(imidazole-1-carbonylamino)acetate
• Synonyms: methyl [(1H-imidazol-1-ylcarbonyl)amino]acetate

Database IDs

• MDL Number: MFCD11099726
• PubChem SID: 180666515
• PubChem CID: 33435318

CALCULATED PROPERTIES

• Acid pKa: 15.241883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.311985
• LogD (pH = 7.4): -1.3114145
• Log P: -1.3114072
• Molar Refractivity: 42.7102 cm^3
• Polarizability: 16.59928 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.32

Product Information

• Purity: 95%