4-(propan-2-yl)piperidine hydrochloride

• ChemBase ID: 282796
• Molecular Formular: C8H18ClN
• Molecular Mass: 163.68822
• Monoisotopic Mass: 163.11277726
• SMILES: N1CCC(C(C)C)CC1.Cl
• Canonical SMILES: CC(C1CCNCC1)C.Cl
• InChI: InChI=1S/C8H17N.ClH/c1-7(2)8-3-5-9-6-4-8;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: ZARGEHZFPQMICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-isopropylpiperidine hydrochloride
• Synonyms: 4-(propan-2-yl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD20441676
• PubChem SID: 180668327
• PubChem CID: 54595522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5554748
• LogD (pH = 7.4): -1.0986437
• Log P: 1.6760945
• Molar Refractivity: 40.5336 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%