4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-3-yl}aniline

• ChemBase ID: 258364
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(ncc2n1CCCC2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ncc2n1CCCC2
• InChI: InChI=1S/C13H15N3/c14-11-6-4-10(5-7-11)13-15-9-12-3-1-2-8-16(12)13/h4-7,9H,1-3,8,14H2
• InChIKey: DWAVZZPMTMHXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-3-yl}aniline
• IUPAC Traditional name: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-3-yl}aniline
• Synonyms: 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)aniline

Database IDs

• MDL Number: MFCD10044632
• PubChem SID: 164314274
• PubChem CID: 24282812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1236233
• LogD (pH = 7.4): 1.9037476
• Log P: 1.9674157
• Molar Refractivity: 76.2546 cm^3
• Polarizability: 25.038652 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%