tert-butyl N-(3-bromopyridin-4-yl)carbamate

• ChemBase ID: 66504
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: C(=O)(Nc1c(cncc1)Br)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccncc1Br
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: RPPLNTUECLIOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromopyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-bromopyridin-4-yl)carbamate
• Synonyms: tert-Butyl (3-bromopyridin-4-yl)carbamate; (3-Bromopyridin-4-yl)carbamic acid tert-butyl ester

Database IDs

• CAS Number: 257937-08-9
• MDL Number: MFCD01860257
• PubChem SID: 162032242
• PubChem CID: 10707388

CALCULATED PROPERTIES

• Acid pKa: 12.228343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4321656
• LogD (pH = 7.4): 2.4352415
• Log P: 2.4352872
• Molar Refractivity: 61.8161 cm^3
• Polarizability: 23.426826 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%