3-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}aniline

• ChemBase ID: 261709
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1c(cn2c1CCCC2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc2n(c1)CCCC2
• InChI: InChI=1S/C13H15N3/c14-11-5-3-4-10(8-11)12-9-16-7-2-1-6-13(16)15-12/h3-5,8-9H,1-2,6-7,14H2
• InChIKey: ZXLBIMVZQQUVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}aniline
• IUPAC Traditional name: 3-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}aniline
• Synonyms: 3-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}aniline

Database IDs

• MDL Number: MFCD11858226
• PubChem SID: 164317619
• PubChem CID: 12999814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3668818
• LogD (pH = 7.4): 2.0528347
• Log P: 2.0772378
• Molar Refractivity: 65.3111 cm^3
• Polarizability: 25.754189 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%