4-methyl-1-(piperidine-2-carbonyl)piperidine hydrochloride

• ChemBase ID: 48941
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(N1CCC(CC1)C)C1NCCCC1.Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCCN1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c1-10-5-8-14(9-6-10)12(15)11-4-2-3-7-13-11;/h10-11,13H,2-9H2,1H3;1H
• InChIKey: ITPHYLQZNJAUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(piperidine-2-carbonyl)piperidine hydrochloride
• IUPAC Traditional name: 4-methyl-1-(piperidine-2-carbonyl)piperidine hydrochloride
• Synonyms: (4-methylpiperidino)(2-piperidinyl)methanone hydrochloride; (4-Methyl-1-piperidinyl)(2-piperidinyl)methanone hydrochloride

Database IDs

• CAS Number: 690634-80-1
• MDL Number: MFCD06407988
• PubChem SID: 162053704
• PubChem CID: 2794697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8848249
• LogD (pH = 7.4): -0.37365532
• Log P: 1.125222
• Molar Refractivity: 60.9715 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%