N-butyl-4H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 128865
• Molecular Formular: C10H14N4
• Molecular Mass: 190.24496
• Monoisotopic Mass: 190.12184647
• SMILES: c1c[nH]c2nc(nc2c1)NCCCC
• Canonical SMILES: CCCCNc1nc2c(n1)ccc[nH]2
• InChI: InChI=1S/C10H14N4/c1-2-3-6-12-10-13-8-5-4-7-11-9(8)14-10/h4-5,7H,2-3,6H2,1H3,(H2,11,12,13,14)
• InChIKey: YBYKVVMDXOACKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: N-butyl-4H-imidazo[4,5-b]pyridin-2-amine
• Synonyms: Pentosidine

Database IDs

• CAS Number: 124505-87-9
• PubChem SID: 162223168
• PubChem CID: 71308254; 119593
• Wikipedia Title: Pentosidine

CALCULATED PROPERTIES

• Acid pKa: 8.790907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.377059
• LogD (pH = 7.4): 2.3606236
• Log P: 2.377273
• Molar Refractivity: 57.4028 cm^3
• Polarizability: 21.583187 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 655°C
• Flash Point: 350°C (662°F)
• Density: 1.47 g/cm^3