tert-butyl N-(3-formylpyridin-2-yl)carbamate

• ChemBase ID: 242517
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N(C(=O)OC(C)(C)C)c1c(C=O)cccn1
• Canonical SMILES: O=Cc1cccnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-8(7-14)5-4-6-12-9/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: UYMKXJBJFXPXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-formylpyridin-2-yl)carbamate
• Synonyms: tert-butyl N-(3-formylpyridin-2-yl)carbamate; tert-Butyl (3-formylpyridin-2-yl)carbamate; (3-Formyl-pyridin-2-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 116026-94-9
• MDL Number: MFCD03086225
• PubChem SID: 164298427
• PubChem CID: 14177125

CALCULATED PROPERTIES

• Acid pKa: 12.609309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9728874
• LogD (pH = 7.4): 1.9734843
• Log P: 1.9734944
• Molar Refractivity: 61.0908 cm^3
• Polarizability: 22.46259 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.349

Product Information

• Purity: 95%; 95+%; 97%