tert-butyl N-(5-bromopyridin-2-yl)-N-methylcarbamate

• ChemBase ID: 67572
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: C(=O)(N(C)c1ccc(cn1)Br)OC(C)(C)C
• Canonical SMILES: Brc1ccc(nc1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14(4)9-6-5-8(12)7-13-9/h5-7H,1-4H3
• InChIKey: YHTZSPWLJTZRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyridin-2-yl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyridin-2-yl)-N-methylcarbamate
• Synonyms: (5-Bromopyridin-2-yl)methyl-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 227939-01-7
• PubChem SID: 162033307
• PubChem CID: 11196942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8938072
• LogD (pH = 7.4): 2.8938107
• Log P: 2.8938107
• Molar Refractivity: 65.2455 cm^3
• Polarizability: 25.23735 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%