2-(4-benzylpiperazin-1-yl)-1-phenylethan-1-one hydrobromide

• ChemBase ID: 141616
• Molecular Formular: C19H23BrN2O
• Molecular Mass: 375.30272
• Monoisotopic Mass: 374.09937537
• SMILES: c1ccc(cc1)CN1CCN(CC1)CC(=O)c1ccccc1.Br
• Canonical SMILES: O=C(c1ccccc1)CN1CCN(CC1)Cc1ccccc1.Br
• InChI: InChI=1S/C19H22N2O.BrH/c22-19(18-9-5-2-6-10-18)16-21-13-11-20(12-14-21)15-17-7-3-1-4-8-17;/h1-10H,11-16H2;1H
• InChIKey: BYGQOUUMIHHYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-1-phenylethan-1-one hydrobromide
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-1-phenylethanone hydrobromide
• Synonyms: α-(4-Benzylpiperazinyl)acetophenone hydrobromide; N-Benzoylmethyl-N′-benzylpiperazine hydrobromide; 2-(4-Benzyl-1-piperazinyl)-1-phenylethanone hydrobromide; α-(4-苄基哌嗪基)苯乙酮 二氢溴酸; N-苯甲酰甲基-N′-苄基哌嗪 二氢溴酸; 2-(4-苄基-1-哌嗪基)-1-苯乙酮 二氢溴酸

Database IDs

• MDL Number: MFCD12406805
• PubChem SID: 162235850
• PubChem CID: 71310665

CALCULATED PROPERTIES

• Acid pKa: 17.02754
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2052131
• LogD (pH = 7.4): 2.7445269
• Log P: 2.9939845
• Molar Refractivity: 90.5525 cm^3
• Polarizability: 35.234394 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥95.5% (HPLC); 96%
• Impurities: ≤5.0% water
• Empirical Formula (Hill Notation): C19H22N2O · xHBr

DETAILS

Sigma Aldrich - 689084

Packaging
500 mg in glass bottle