tert-butyl N-{6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-yl}carbamate

• ChemBase ID: 65516
• Molecular Formular: C13H17IN2O3
• Molecular Mass: 376.19015
• Monoisotopic Mass: 376.02839041
• SMILES: c1(cc(c2c(n1)CCCO2)NC(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(I)nc2c1OCCC2
• InChI: InChI=1S/C13H17IN2O3/c1-13(2,3)19-12(17)16-9-7-10(14)15-8-5-4-6-18-11(8)9/h7H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: BWOYFYVLFOCVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-yl}carbamate
• Synonyms: tert-Butyl (6-iodo-3,4-dihydro-2H-pyrano-[3,2-b]pyridin-8-yl)carbamate; tert-Butyl (6-iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)carbamate

Database IDs

• MDL Number: MFCD20487138
• PubChem SID: 162031255
• PubChem CID: 71299042

CALCULATED PROPERTIES

• Acid pKa: 11.984744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.828634
• LogD (pH = 7.4): 2.828756
• Log P: 2.8287685
• Molar Refractivity: 81.2139 cm^3
• Polarizability: 31.273294 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false