1-(piperidine-3-carbonyl)piperidine hydrochloride

• ChemBase ID: 48962
• Molecular Formular: C11H21ClN2O
• Molecular Mass: 232.75024
• Monoisotopic Mass: 232.13424098
• SMILES: C(=O)(N1CCCCC1)C1CNCCC1.Cl
• Canonical SMILES: O=C(N1CCCCC1)C1CCCNC1.Cl
• InChI: InChI=1S/C11H20N2O.ClH/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13;/h10,12H,1-9H2;1H
• InChIKey: NXRZREMQKAGMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-3-carbonyl)piperidine hydrochloride
• IUPAC Traditional name: 1-(piperidine-3-carbonyl)piperidine hydrochloride
• Synonyms: 1-[(piperidin-3-yl)carbonyl]piperidine hydrochloride; piperidino(3-piperidinyl)methanone hydrochloride; 1-Piperidinyl(3-piperidinyl)methanone hydrochloride

Database IDs

• CAS Number: 40576-21-4
• MDL Number: MFCD01580193
• PubChem SID: 162053725
• PubChem CID: 2794683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.659081
• LogD (pH = 7.4): -1.6406491
• Log P: 0.5269153
• Molar Refractivity: 56.6789 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.828

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%