4-[(2-chloropyridin-4-yl)methyl]-1-methylazepane

• ChemBase ID: 62089
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N1(CCC(Cc2cc(ncc2)Cl)CCC1)C
• Canonical SMILES: CN1CCCC(CC1)Cc1ccnc(c1)Cl
• InChI: InChI=1S/C13H19ClN2/c1-16-7-2-3-11(5-8-16)9-12-4-6-15-13(14)10-12/h4,6,10-11H,2-3,5,7-9H2,1H3
• InChIKey: RJCUSLGPILMSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloropyridin-4-yl)methyl]-1-methylazepane
• IUPAC Traditional name: 4-[(2-chloropyridin-4-yl)methyl]-1-methylazepane
• Synonyms: 4-(2-Chloro-pyridin-4-ylmethyl)-1-methyl-azepane

Database IDs

• MDL Number: MFCD19691619
• PubChem SID: 162027828
• PubChem CID: 66510040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.46297354
• LogD (pH = 7.4): 0.6936547
• Log P: 2.9570453
• Molar Refractivity: 69.6849 cm^3
• Polarizability: 26.807175 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false