tert-butyl N-(2-bromo-4-carbamimidoylphenyl)carbamate

• ChemBase ID: 810383
• Molecular Formular: C12H16BrN3O2
• Molecular Mass: 314.17834
• Monoisotopic Mass: 313.04258877
• SMILES: c1(c(cc(cc1)C(=N)N)Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1Br)C(=N)N
• InChI: InChI=1S/C12H16BrN3O2/c1-12(2,3)18-11(17)16-9-5-4-7(10(14)15)6-8(9)13/h4-6H,1-3H3,(H3,14,15)(H,16,17)
• InChIKey: FLEHCHATPUXQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromo-4-carbamimidoylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromo-4-carbamimidoylphenyl)carbamate
• Synonyms: 1-BOC-AMINO-2-BROMO-4-CARBAMIMIDOYL-BENZENE

Database IDs

• CAS Number: 885270-21-3

CALCULATED PROPERTIES

• Acid pKa: 12.390018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15824457
• LogD (pH = 7.4): 0.17930637
• Log P: 2.37897
• Molar Refractivity: 85.6455 cm^3
• Polarizability: 27.974827 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%