tert-butyl (3R)-3-[(benzyloxy)methyl]piperazine-1-carboxylate

• ChemBase ID: 298255
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: CC(C)(C)OC(=O)N1CCN[C@H](C1)COCc1ccccc1
• Canonical SMILES: O=C(N1CCN[C@H](C1)COCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-9-18-15(11-19)13-21-12-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/t15-/m1/s1
• InChIKey: XBCKUDPJKQXPCA-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(benzyloxy)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[(benzyloxy)methyl]piperazine-1-carboxylate
• Synonyms: (R)-1-Boc-2-(benzyloxymethyl)piperazine; (R)-2-Benzyloxymethyl-1-Boc-piperazine; (R)-2-苄氧基甲基-1-Boc-哌嗪

Database IDs

• CAS Number: 740806-54-6
• MDL Number: MFCD06858470
• PubChem SID: 180683786
• PubChem CID: 70659797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6019013
• LogD (pH = 7.4): 2.0820055
• Log P: 2.291651
• Molar Refractivity: 85.7702 cm^3
• Polarizability: 33.971107 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 97%