1-(piperidine-4-carbonyl)azepane hydrochloride

• ChemBase ID: 17750
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C1(C(=O)N2CCCCCC2)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCCCCC1)C1CCNCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(11-5-7-13-8-6-11)14-9-3-1-2-4-10-14;/h11,13H,1-10H2;1H
• InChIKey: NQSVSTDUXRGTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-4-carbonyl)azepane hydrochloride
• IUPAC Traditional name: 1-(piperidine-4-carbonyl)azepane hydrochloride
• Synonyms: Azepan-1-yl-piperidin-4-yl-methanone hydrochloride; 1-(piperidin-4-ylcarbonyl)azepane hydrochloride

Database IDs

• CAS Number: 86542-89-4
• MDL Number: MFCD08445290
• PubChem SID: 160981057
• PubChem CID: 16336009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4104002
• LogD (pH = 7.4): -1.8259591
• Log P: 0.8155765
• Molar Refractivity: 61.4339 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 0.152

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl