3-[(5-chloro-2-methoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 278587
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(ccc(c1)Cl)OC)CC1CNCCC1.Cl
• Canonical SMILES: COc1ccc(cc1CC1CCCNC1)Cl.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-16-13-5-4-12(14)8-11(13)7-10-3-2-6-15-9-10;/h4-5,8,10,15H,2-3,6-7,9H2,1H3;1H
• InChIKey: SEHMYRXQBWGMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-methoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(5-chloro-2-methoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 3-[(5-chloro-2-methoxyphenyl)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD20233480
• PubChem SID: 164334497
• PubChem CID: 54594927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17847426
• LogD (pH = 7.4): 0.41161236
• Log P: 3.0472066
• Molar Refractivity: 67.271 cm^3
• Polarizability: 26.469778 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.644

Product Information

• Purity: 95%