ethyl 4-amino-1H-imidazole-5-carboxylate

• ChemBase ID: 50335
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(c(nc[nH]1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)nc[nH]1
• InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)4-5(7)9-3-8-4/h3H,2,7H2,1H3,(H,8,9)
• InChIKey: NJMORFFDAXJHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3H-imidazole-4-carboxylate
• Synonyms: Ethyl 4-amino-1H-imidazole-5-carboxylate

Database IDs

• CAS Number: 21190-16-9
• MDL Number: MFCD00823435; MFCD06858453
• PubChem SID: 162055098
• PubChem CID: 343359

CALCULATED PROPERTIES

• Acid pKa: 11.570067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4867496
• LogD (pH = 7.4): 0.5496901
• Log P: 0.55059344
• Molar Refractivity: 40.6781 cm^3
• Polarizability: 14.636551 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.107

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%