methyl N-(5-bromopyridin-2-yl)carbamate

• ChemBase ID: 290912
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: O=C(OC)Nc1ncc(Br)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cn1)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)10-6-3-2-5(8)4-9-6/h2-4H,1H3,(H,9,10,11)
• InChIKey: XYBRWUNZRUBCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(5-bromopyridin-2-yl)carbamate
• IUPAC Traditional name: methyl N-(5-bromopyridin-2-yl)carbamate
• Synonyms: Methyl (5-bromopyridin-2-yl)carbamate

Database IDs

• CAS Number: 207922-56-3
• PubChem SID: 180676443
• PubChem CID: 790797

CALCULATED PROPERTIES

• Acid pKa: 12.913576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9756806
• LogD (pH = 7.4): 1.9757825
• Log P: 1.975785
• Molar Refractivity: 48.324 cm^3
• Polarizability: 18.021477 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%