4-(2-chloro-4-methoxyphenoxy)piperidine hydrochloride

• ChemBase ID: 46987
• Molecular Formular: C12H17Cl2NO2
• Molecular Mass: 278.17488
• Monoisotopic Mass: 277.06363415
• SMILES: c1(c(cc(cc1)OC)Cl)OC1CCNCC1.Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OC1CCNCC1.Cl
• InChI: InChI=1S/C12H16ClNO2.ClH/c1-15-10-2-3-12(11(13)8-10)16-9-4-6-14-7-5-9;/h2-3,8-9,14H,4-7H2,1H3;1H
• InChIKey: VHPFDPZLIJEPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-methoxyphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-chloro-4-methoxyphenoxy)piperidine hydrochloride
• Synonyms: 2-Chloro-4-methoxyphenyl 4-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560874
• PubChem SID: 162051750
• PubChem CID: 56830850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3016925
• LogD (pH = 7.4): -0.45737332
• Log P: 1.9057062
• Molar Refractivity: 63.9456 cm^3
• Polarizability: 25.421574 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