4-(3,4-dimethoxyphenyl)piperidine hydrochloride

• ChemBase ID: 19455
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c1(cc(c(cc1)OC)OC)C1CCNCC1.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1CCNCC1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10;/h3-4,9-10,14H,5-8H2,1-2H3;1H
• InChIKey: PPVDQDZWCKBSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)piperidine hydrochloride
• Synonyms: 4-(3,4-Dimethoxyphenyl)piperidine hydrochloride

Database IDs

• CAS Number: 121278-33-9
• MDL Number: MFCD08751545
• PubChem SID: 160982762
• PubChem CID: 18986577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4592172
• LogD (pH = 7.4): -0.8065494
• Log P: 1.7629682
• Molar Refractivity: 64.4054 cm^3
• Polarizability: 25.291735 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false