tert-butyl N-(4-chloro-6-formylpyridin-2-yl)carbamate

• ChemBase ID: 814912
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: N(C(=O)OC(C)(C)C)c1nc(cc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-9-5-7(12)4-8(6-15)13-9/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: GLEGJIWKRIUDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chloro-6-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chloro-6-formylpyridin-2-yl)carbamate
• Synonyms: tert-butyl 4-chloro-6-formylpyridin-2-ylcarbamate

Database IDs

• CAS Number: 1060801-13-9

CALCULATED PROPERTIES

• Acid pKa: 12.790835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2520652
• LogD (pH = 7.4): 3.2520802
• Log P: 3.252082
• Molar Refractivity: 65.5104 cm^3
• Polarizability: 24.40249 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%