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

• ChemBase ID: 290290
• Molecular Formular: C13H19BrN2O2
• Molecular Mass: 315.20616
• Monoisotopic Mass: 314.06298986
• SMILES: O=C(OC(C)(C)C)N(c1ncc(Br)cc1)CCC
• Canonical SMILES: CCCN(c1ccc(cn1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19BrN2O2/c1-5-8-16(12(17)18-13(2,3)4)11-7-6-10(14)9-15-11/h6-7,9H,5,8H2,1-4H3
• InChIKey: VZDUUOKOSIHTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyridin-2-yl)-N-propylcarbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyridin-2-yl)-N-propylcarbamate
• Synonyms: tert-Butyl (5-bromopyridin-2-yl)(propyl)carbamate

Database IDs

• CAS Number: 1280786-95-9
• PubChem SID: 180675821
• PubChem CID: 53217456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7731378
• LogD (pH = 7.4): 3.7731411
• Log P: 3.7731411
• Molar Refractivity: 74.5181 cm^3
• Polarizability: 28.870878 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%