tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate

• ChemBase ID: 51940
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(CN(CC1)Cc1ccccc1)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC1CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h5-9,14H,10-13H2,1-4H3
• InChIKey: ZPDZNQZBTLCTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
• Synonyms: 4-Benzyl-2-methylpiperazine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 120737-77-1
• MDL Number: MFCD03265484
• PubChem SID: 162056703
• PubChem CID: 15087789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3203183
• LogD (pH = 7.4): 2.8425913
• Log P: 3.0784824
• Molar Refractivity: 84.77 cm^3
• Polarizability: 33.282623 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%