5-methyl-2-(pyridin-4-yl)azepane hydrochloride

• ChemBase ID: 169707
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: c1(ccncc1)C1CCC(CCN1)C.Cl
• Canonical SMILES: CC1CCNC(CC1)c1ccncc1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-10-2-3-12(14-9-4-10)11-5-7-13-8-6-11;/h5-8,10,12,14H,2-4,9H2,1H3;1H
• InChIKey: SCBJPFNHXGHEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(pyridin-4-yl)azepane hydrochloride
• IUPAC Traditional name: 5-methyl-2-(pyridin-4-yl)azepane hydrochloride
• Synonyms: Hexahydro-5-methyl-2-(4-pyridinyl)-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162263839
• PubChem CID: 71317113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2438116
• LogD (pH = 7.4): -0.31739488
• Log P: 1.9556432
• Molar Refractivity: 58.1109 cm^3
• Polarizability: 23.141714 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294085

A 2,5-disubstituted hexahydro azepine derivative.