1-(5-chloropyridin-2-yl)-1,4-diazepane

• ChemBase ID: 73882
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(ccc(c1)Cl)N1CCNCCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-2-3-10(13-8-9)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
• InChIKey: QROUAUKPBGCWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-1,4-diazepane
• Synonyms: 1-(5-Chloropyridin-2-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD05182308
• PubChem SID: 162038801
• PubChem CID: 3788075

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5990696
• LogD (pH = 7.4): -0.5711472
• Log P: 1.5861509
• Molar Refractivity: 59.0688 cm^3
• Polarizability: 22.445005 Å^3
• Polar Surface Area: 28.16 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant