methyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate dihydrochloride

• ChemBase ID: 68096
• Molecular Formular: C14H21Cl3N2O2
• Molecular Mass: 355.68774
• Monoisotopic Mass: 354.06686096
• SMILES: N1(CCC(CC1)(C(=O)OC)N)Cc1ccc(cc1)Cl.Cl.Cl
• Canonical SMILES: COC(=O)C1(N)CCN(CC1)Cc1ccc(cc1)Cl.Cl.Cl
• InChI: InChI=1S/C14H19ClN2O2.2ClH/c1-19-13(18)14(16)6-8-17(9-7-14)10-11-2-4-12(15)5-3-11;;/h2-5H,6-10,16H2,1H3;2*1H
• InChIKey: LTUTUBUEURQDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate dihydrochloride
• Synonyms: Methyl 4-amino-1-(4-chlorobenzyl)piperidine-4-carboxylate dihydrochloride

Database IDs

• CAS Number: 1210494-26-0
• MDL Number: MFCD08543515
• PubChem SID: 162033828
• PubChem CID: 45789709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9511285
• LogD (pH = 7.4): 0.9999306
• Log P: 1.5818895
• Molar Refractivity: 75.6808 cm^3
• Polarizability: 30.01398 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%