1-(pyridin-3-yl)-1,4-diazepane

• ChemBase ID: 294068
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: C1CNCCN(C1)c1cnccc1
• Canonical SMILES: N1CCCN(CC1)c1cccnc1
• InChI: InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
• InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-3-yl)-1,4-diazepane
• Synonyms: 1-Pyridin-3-yl-1,4-diazepane

Database IDs

• CAS Number: 223796-20-1
• PubChem SID: 180679599
• PubChem CID: 10654891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0596755
• LogD (pH = 7.4): -1.81461
• Log P: 0.38764864
• Molar Refractivity: 53.9505 cm^3
• Polarizability: 20.579096 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%