tert-butyl N-(5-bromopyrimidin-2-yl)carbamate

• ChemBase ID: 180451
• Molecular Formular: C9H12BrN3O2
• Molecular Mass: 274.11448
• Monoisotopic Mass: 273.01128864
• SMILES: c1(ncc(cn1)Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ncc(cn1)Br)OC(C)(C)C
• InChI: InChI=1S/C9H12BrN3O2/c1-9(2,3)15-8(14)13-7-11-4-6(10)5-12-7/h4-5H,1-3H3,(H,11,12,13,14)
• InChIKey: MQQCCIJHZDEZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyrimidin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyrimidin-2-yl)carbamate
• Synonyms: 2-(N-Boc-amino)-5-bromopyrimidine; tert-butyl (5-bromo-2-pyrimidinyl)carbamate

Database IDs

• CAS Number: 883231-23-0
• MDL Number: MFCD13188600
• PubChem SID: 164236361
• PubChem CID: 18549354

CALCULATED PROPERTIES

• Acid pKa: 13.489945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4082348
• LogD (pH = 7.4): 2.4082348
• Log P: 2.4082353
• Molar Refractivity: 60.5833 cm^3
• Polarizability: 22.634655 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true