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

• ChemBase ID: 241495
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n12c(cnc2)CCCC1c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1CCCc2n1cnc2
• InChI: InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
• InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile
• IUPAC Traditional name: fadrozole
• Synonyms: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile; 4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile

Database IDs

• CAS Number: 102676-47-1
• MDL Number: MFCD02313480
• PubChem SID: 164297405
• PubChem CID: 59693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8475752
• LogD (pH = 7.4): 2.2736917
• Log P: 2.4119077
• Molar Refractivity: 66.457 cm^3
• Polarizability: 25.045046 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%; 95+%