6-(1,4-diazepan-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 74720
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1c(ccc(c1)C#N)N1CCNCCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C11H14N4/c12-8-10-2-3-11(14-9-10)15-6-1-4-13-5-7-15/h2-3,9,13H,1,4-7H2
• InChIKey: AWTOGESBXYCVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(Homopiperazin-1-yl)nicotinonitrile; 6-(1,4-Diazepan-1-yl)nicotinonitrile

Database IDs

• CAS Number: 683274-59-1
• MDL Number: MFCD01567269
• PubChem SID: 162039638
• PubChem CID: 2747101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.345052
• LogD (pH = 7.4): -1.3091073
• Log P: 0.83820236
• Molar Refractivity: 59.9856 cm^3
• Polarizability: 22.404125 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%