tert-butyl N-(4-chloro-5-formylpyridin-2-yl)carbamate

• ChemBase ID: 801286
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: N(C(=O)OC(C)(C)C)c1ncc(c(c1)Cl)C=O
• Canonical SMILES: O=Cc1cnc(cc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-9-4-8(12)7(6-15)5-13-9/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: XKJHAAGESUJSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chloro-5-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chloro-5-formylpyridin-2-yl)carbamate
• Synonyms: TERT-BUTYL 4-CHLORO-5-FORMYLPYRIDIN-2-YLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.755625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5774758
• LogD (pH = 7.4): 2.5775366
• Log P: 2.5775392
• Molar Refractivity: 65.8956 cm^3
• Polarizability: 24.409958 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%