benzyl 4-[4-chloro(2H4)phenyl]-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 161764
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: C1N(CCC(C1)(c1ccc(cc1)Cl)O)C(=O)OCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20ClNO3/c20-17-8-6-16(7-9-17)19(23)10-12-21(13-11-19)18(22)24-14-15-4-2-1-3-5-15/h1-9,23H,10-14H2
• InChIKey: OACLBBGOZRXENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidine-1-carboxylate
• Synonyms: 4-(4-Chlorophenyl-d4)-4-hydroxy-1-piperidinecarboxylic Acid Phenylmethyl Ester; N-Benzyloxycarbonyl-4-(4-chlorophenyl-d4)-4-piperidinol

Database IDs

• CAS Number: 1216929-70-2
• PubChem SID: 162255899
• PubChem CID: 46780765

CALCULATED PROPERTIES

• Acid pKa: 13.962916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3311741
• LogD (pH = 7.4): 3.3311741
• Log P: 3.3311741
• Molar Refractivity: 93.5268 cm^3
• Polarizability: 36.47041 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B286177

An intermediate for the preparation of isotope Labelled Haloperidol.