benzyl 4-{[(2-bromoethyl)[(tert-butoxy)carbonyl]amino]sulfonyl}piperazine-1-carboxylate

• ChemBase ID: 44509
• Molecular Formular: C19H28BrN3O6S
• Molecular Mass: 506.41112
• Monoisotopic Mass: 505.08821863
• SMILES: S(=O)(=O)(N(C(=O)OC(C)(C)C)CCBr)N1CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: BrCCN(S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28BrN3O6S/c1-19(2,3)29-18(25)23(10-9-20)30(26,27)22-13-11-21(12-14-22)17(24)28-15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
• InChIKey: SZYUVMBYYLCPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{[(2-bromoethyl)[(tert-butoxy)carbonyl]amino]sulfonyl}piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[(2-bromoethyl)(tert-butoxycarbonyl)aminosulfonyl]piperazine-1-carboxylate
• Synonyms: Benzyl 4-{[(2-bromoethyl)(tert-butoxycarbonyl)amin o]sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate; benzyl 4-{[(2-bromoethyl)(tert-butoxycarbonyl)amino]sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 1017782-70-5
• MDL Number: MFCD09972239
• PubChem SID: 162049272
• PubChem CID: 25918693

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6093466
• LogD (pH = 7.4): 2.6093466
• Log P: 2.6093466
• Molar Refractivity: 115.4111 cm^3
• Polarizability: 45.921093 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125 - 126 °C; 125-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%