1-(1-chloropropan-2-yl)piperidine hydrochloride

• ChemBase ID: 34596
• Molecular Formular: C8H17Cl2N
• Molecular Mass: 198.13328
• Monoisotopic Mass: 197.07380491
• SMILES: C1CCCCN1C(CCl)C.Cl
• Canonical SMILES: ClCC(N1CCCCC1)C.Cl
• InChI: InChI=1S/C8H16ClN.ClH/c1-8(7-9)10-5-3-2-4-6-10;/h8H,2-7H2,1H3;1H
• InChIKey: VAKBTUUPPRNPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloropropan-2-yl)piperidine hydrochloride
• IUPAC Traditional name: 1-(1-chloropropan-2-yl)piperidine hydrochloride
• Synonyms: 1-(2-Chloro-1-methylethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD12027115
• PubChem SID: 160997903
• PubChem CID: 46736962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.903144
• LogD (pH = 7.4): 0.802459
• Log P: 2.1216004
• Molar Refractivity: 45.8922 cm^3
• Polarizability: 18.076239 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false