1-(4-phenylpiperidin-4-yl)ethan-1-one hydrochloride

• ChemBase ID: 111634
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: Cl.CC(=O)C1(CCNCC1)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;/h2-6,14H,7-10H2,1H3;1H
• InChIKey: JYDHZOIDIWUHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperidin-4-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-phenylpiperidin-4-yl)ethanone hydrochloride
• Synonyms: 4-ACETYL-4-PHENYLPIPERIDINE HYDROCHLORIDE; 1-(4-phenylpiperidin-4-yl)ethanone hydrochloride; 1-(4-Phenyl-4-piperidinyl)-ethanone hydrochloride; 4-Acetyl-4-phenylpiperidine hydrochloride; 4-乙酰基-4-苯基哌啶 盐酸盐

Database IDs

• CAS Number: 10315-03-4
• EC Number: 233-694-0
• MDL Number: MFCD00039037
• PubChem SID: 24860017; 162097291
• PubChem CID: 2723767

CALCULATED PROPERTIES

• Acid pKa: 18.52261
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3009454
• LogD (pH = 7.4): -0.3925057
• Log P: 1.899676
• Molar Refractivity: 61.2224 cm^3
• Polarizability: 24.104551 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C13H17NO · HCl

DETAILS

MP Biomedicals - 05220123

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 332011

Packaging
5 g in glass bottle
Application
Reactant for synthesis of neurotransmitter transport inhibitors with activity at dopamine receptor sites1