(2R)-4-benzoyl-2-methylpiperazin-1-ium chloride

• ChemBase ID: 302639
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C[C@@H]1CN(CC[NH2+]1)C(=O)c1ccccc1.[Cl-]
• Canonical SMILES: O=C(c1ccccc1)N1CC[NH2+][C@@H](C1)C.[Cl-]
• InChI: InChI=1S/C12H16N2O.ClH/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;/h2-6,10,13H,7-9H2,1H3;1H/t10-;/m1./s1
• InChIKey: OMFYILLDCYROOO-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-benzoyl-2-methylpiperazin-1-ium chloride
• IUPAC Traditional name: (2R)-4-benzoyl-2-methylpiperazin-1-ium chloride
• Synonyms: (R)-1-Benzoyl-3-methylpiperazine hydrochloride; (R)-1-苯甲酰基-3-甲基哌嗪盐酸盐

Database IDs

• CAS Number: 474010-60-1
• EC Number: 000-000-0
• MDL Number: MFCD05664046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1982168
• LogD (pH = 7.4): 0.5274386
• Log P: 1.1518849
• Molar Refractivity: 71.5189 cm^3
• Polarizability: 23.100092 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%, ee 99%

REFERENCES

• Product of Toray Industries, Inc.