tert-butyl N-(4-formyl-2-methoxypyridin-3-yl)carbamate

• ChemBase ID: 802125
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: N(C(=O)OC(C)(C)C)c1c(nccc1C=O)OC
• Canonical SMILES: COc1nccc(c1NC(=O)OC(C)(C)C)C=O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-8(7-15)5-6-13-10(9)17-4/h5-7H,1-4H3,(H,14,16)
• InChIKey: CSMRUMJMLVOJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-formyl-2-methoxypyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-formyl-2-methoxypyridin-3-yl)carbamate
• Synonyms: TERT-BUTYL (4-FORMYL-2-METHOXYPYRIDIN-3-YL)CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 11.44152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8158169
• LogD (pH = 7.4): 1.8157855
• Log P: 1.8158232
• Molar Refractivity: 67.554 cm^3
• Polarizability: 25.012054 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%