tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate

• ChemBase ID: 180355
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: C(=O)(Nc1ccc(cn1)CBr)OC(C)(C)C
• Canonical SMILES: BrCc1ccc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-9-5-4-8(6-12)7-13-9/h4-5,7H,6H2,1-3H3,(H,13,14,15)
• InChIKey: JKBGHFXEMZZLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate
• Synonyms: (5-Bromomethyl-pyridine-2-YL)Carbamic Acid Tert-Butyl Ester; tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate

Database IDs

• CAS Number: 304873-96-9
• MDL Number: MFCD09817620
• PubChem SID: 164236265
• PubChem CID: 23030321

CALCULATED PROPERTIES

• Acid pKa: 12.905126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.030703
• LogD (pH = 7.4): 3.03369
• Log P: 3.0337293
• Molar Refractivity: 67.3572 cm^3
• Polarizability: 25.140863 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%