tert-butyl N-[1-(2-bromopyridin-4-yl)cyclopropyl]carbamate

• ChemBase ID: 801339
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: N(C(=O)OC(C)(C)C)C1(CC1)c1cc(ncc1)Br
• Canonical SMILES: O=C(NC1(CC1)c1ccnc(c1)Br)OC(C)(C)C
• InChI: InChI=1S/C13H17BrN2O2/c1-12(2,3)18-11(17)16-13(5-6-13)9-4-7-15-10(14)8-9/h4,7-8H,5-6H2,1-3H3,(H,16,17)
• InChIKey: RDUISJDOWOIILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-bromopyridin-4-yl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-bromopyridin-4-yl)cyclopropyl]carbamate
• Synonyms: TERT-BUTYL 1-(2-BROMOPYRIDIN-4-YL)CYCLOPROPYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.80262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7370162
• LogD (pH = 7.4): 2.7370453
• Log P: 2.7370472
• Molar Refractivity: 72.8133 cm^3
• Polarizability: 28.22272 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%