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

• ChemBase ID: 262705
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: c1(c(C#N)cccn1)N1CCCNCC1.Cl
• Canonical SMILES: N#Cc1cccnc1N1CCNCCC1.Cl
• InChI: InChI=1S/C11H14N4.ClH/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;1H
• InChIKey: ZTZUWWMPFBUZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile hydrochloride
• Synonyms: 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD12913231
• PubChem SID: 164318615
• PubChem CID: 45792138

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

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.314

Product Information

• Purity: 95%