tert-butyl N-({6-bromofuro[3,2-b]pyridin-2-yl}methyl)carbamate

• ChemBase ID: 44957
• Molecular Formular: C13H15BrN2O3
• Molecular Mass: 327.1738
• Monoisotopic Mass: 326.02660435
• SMILES: c1c(cc2c(n1)cc(o2)CNC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cc2c(o1)cc(cn2)Br
• InChI: InChI=1S/C13H15BrN2O3/c1-13(2,3)19-12(17)16-7-9-5-10-11(18-9)4-8(14)6-15-10/h4-6H,7H2,1-3H3,(H,16,17)
• InChIKey: YJVWCTUDWFQTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({6-bromofuro[3,2-b]pyridin-2-yl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({6-bromofuro[3,2-b]pyridin-2-yl}methyl)carbamate
• Synonyms: tert-Butyl (6-bromofuro[3,2-b]pyridin-2-yl)-methylcarbamate; tert-Butyl (6-bromofuro[3,2-b]pyridin-2-yl)methylcarbamate; tert-Butyl (6-bromofuro[3,2-b]pyridin-2-yl)methylcarbamate

Database IDs

• CAS Number: 1186310-86-0
• MDL Number: MFCD12922784
• PubChem SID: 162049720
• PubChem CID: 46737922

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.755526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6071458
• LogD (pH = 7.4): 2.6071646
• Log P: 2.6071668
• Molar Refractivity: 73.2169 cm^3
• Polarizability: 29.587828 Å^3
• Polar Surface Area: 64.36 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H15BrN2O3

DETAILS

Sigma Aldrich - ADE001162

Other Notes
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