3-(3-methoxyphenyl)piperidine hydrochloride

• ChemBase ID: 19380
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(cccc(c1)OC)C1CNCCC1.Cl
• Canonical SMILES: COc1cccc(c1)C1CCCNC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-14-12-6-2-4-10(8-12)11-5-3-7-13-9-11;/h2,4,6,8,11,13H,3,5,7,9H2,1H3;1H
• InChIKey: KTJLKTQSWVXPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(3-methoxyphenyl)piperidine hydrochloride
• Synonyms: 3-(3-Methoxyphenyl)piperidine hydrochloride

Database IDs

• CAS Number: 19725-18-9
• MDL Number: MFCD05864427
• PubChem SID: 160982687
• PubChem CID: 19987255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2214073
• LogD (pH = 7.4): -0.53399867
• Log P: 1.9985932
• Molar Refractivity: 57.8652 cm^3
• Polarizability: 22.788996 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false