1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 40850
• Molecular Formular: C13H16Cl3NO2
• Molecular Mass: 324.63064
• Monoisotopic Mass: 323.0246618
• SMILES: c1(ccc(cc1Cl)CN1CCC(CC1)C(=O)O)Cl.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C13H15Cl2NO2.ClH/c14-11-2-1-9(7-12(11)15)8-16-5-3-10(4-6-16)13(17)18;/h1-2,7,10H,3-6,8H2,(H,17,18);1H
• InChIKey: WUZRYMQBDWFXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(3,4-dichlorobenzyl)-4-piperidinecarboxylic acid hydrochloride; 1-(3,4-Dichlorobenzyl)-4-piperidine-carboxylic acid hydrochloride

Database IDs

• CAS Number: 451485-54-4
• MDL Number: MFCD03425739
• PubChem SID: 162045613
• PubChem CID: 20849878

CALCULATED PROPERTIES

• Acid pKa: 3.5973847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4947086
• LogD (pH = 7.4): 0.3144129
• Log P: 0.49090356
• Molar Refractivity: 72.5922 cm^3
• Polarizability: 28.338333 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262 °C; 260-262°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%