4-(1-methoxypropan-2-yl)piperidine hydrochloride

• ChemBase ID: 55857
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: C1CNCCC1C(COC)C.Cl
• Canonical SMILES: COCC(C1CCNCC1)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-8(7-11-2)9-3-5-10-6-4-9;/h8-10H,3-7H2,1-2H3;1H
• InChIKey: TUKSVLVISJVMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methoxypropan-2-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-(1-methoxypropan-2-yl)piperidine hydrochloride
• Synonyms: 4-(2-Methoxy-1-methylethyl)piperidine hydrochloride

Database IDs

• CAS Number: 1209587-37-0
• MDL Number: MFCD18483528
• PubChem SID: 162060620
• PubChem CID: 50944279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.27107
• LogD (pH = 7.4): -1.8141558
• Log P: 0.9604961
• Molar Refractivity: 47.1365 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false