4-amino-1-methyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 160293
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1c(c(n(c1)C)C(=O)O)N
• Canonical SMILES: Cn1cnc(c1C(=O)O)N
• InChI: InChI=1S/C5H7N3O2/c1-8-2-7-4(6)3(8)5(9)10/h2H,6H2,1H3,(H,9,10)
• InChIKey: JFPJOQALCDNLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-amino-3-methylimidazole-4-carboxylic acid
• Synonyms: 4-Amino-1-methyl-5-imidazolecarboxylic Acid; 4-Amino-1-methyl-1H-Imidazole-5-carboxylic Acid

Database IDs

• CAS Number: 858512-11-5
• PubChem SID: 162254428
• PubChem CID: 71313312

CALCULATED PROPERTIES

• Acid pKa: 3.1524816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3696487
• LogD (pH = 7.4): -2.885616
• Log P: -1.0381097
• Molar Refractivity: 36.0571 cm^3
• Polarizability: 12.5139475 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A616275

Amino substituted imidazole derivative.