2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 83133
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: N1(c2ncccc2C#N)CCCNCC1
• Canonical SMILES: N#Cc1cccnc1N1CCNCCC1
• InChI: InChI=1S/C11H14N4/c12-9-10-3-1-5-14-11(10)15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-8H2
• InChIKey: KQOHMUWBQXSUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(1,4-diazepan-1-yl)nicotinonitrile; 2-(1,4-Diazepan-1-yl)nicotinonitrile; 2-(Homopiperazin-1-yl)nicotinonitrile; 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile

Database IDs

• CAS Number: 352018-97-4
• MDL Number: MFCD03086210
• PubChem SID: 162070252
• PubChem CID: 2779669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3393025
• LogD (pH = 7.4): -1.2691926
• Log P: 0.83820236
• Molar Refractivity: 59.9856 cm^3
• Polarizability: 22.406084 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%