tert-butyl N-(5-formyl-2-methylpyridin-4-yl)carbamate

• ChemBase ID: 807185
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ncc1C=O)C
• Canonical SMILES: O=Cc1cnc(cc1NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H16N2O3/c1-8-5-10(9(7-15)6-13-8)14-11(16)17-12(2,3)4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: SIKDAFYSFNXBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-formyl-2-methylpyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-formyl-2-methylpyridin-4-yl)carbamate
• Synonyms: (5-FORMYL-2-METHYL-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 12.184636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4495975
• LogD (pH = 7.4): 1.5095748
• Log P: 1.5104071
• Molar Refractivity: 65.3688 cm^3
• Polarizability: 24.216917 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%