2-(1-aminocyclobutyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 258017
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(nc([nH]c1)C1(N)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nc([nH]c1)C1(N)CCC1
• InChI: InChI=1S/C8H11N3O2/c9-8(2-1-3-8)7-10-4-5(11-7)6(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)
• InChIKey: NBNOGOBDFVJJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclobutyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-(1-aminocyclobutyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 2-(1-aminocyclobutyl)-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505598
• PubChem SID: 164313927
• PubChem CID: 39870347

CALCULATED PROPERTIES

• Acid pKa: 1.0806274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0355122
• LogD (pH = 7.4): -2.0725498
• Log P: -2.0309553
• Molar Refractivity: 45.5494 cm^3
• Polarizability: 17.698517 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): -1.848

Product Information

• Purity: 95%