benzyl (3S)-3-methylpiperazine-1-carboxylate

• ChemBase ID: 303946
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C[C@H]1CN(CCN1)C(=O)OCc1ccccc1
• Canonical SMILES: C[C@@H]1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1
• InChIKey: JRPIQMPFKMFAOX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-3-methylpiperazine-1-carboxylate
• IUPAC Traditional name: benzyl (3S)-3-methylpiperazine-1-carboxylate
• Synonyms: 1-Cbz-(S)-3-methylpiperazine; 1-Z-(S)-3-methylpiperazine; 1-Benzyloxycarbonyl-(S)-3-methylpiperazine; 1-苄氧基羰基-(S)-3-甲基哌嗪

Database IDs

• CAS Number: 612493-87-5
• MDL Number: MFCD04039319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70322555
• LogD (pH = 7.4): 1.0217509
• Log P: 1.6414747
• Molar Refractivity: 65.6697 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167°C/1mm
• Flash Point: 178°C(352°F)
• Density: 1.100
• Refractive Index: 1.5365

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%, ee 99%

REFERENCES

• Product of Toray Industries, Inc.