tert-butyl N-(6-chloro-3-formylpyridin-2-yl)carbamate

• ChemBase ID: 288589
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: O=C(OC(C)(C)C)Nc1nc(Cl)ccc1C=O
• Canonical SMILES: O=Cc1ccc(nc1NC(=O)OC(C)(C)C)Cl
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-9-7(6-15)4-5-8(12)13-9/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: BBWRRFRNWSKWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-chloro-3-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-chloro-3-formylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl 6-chloro-3-formylpyridin-2-ylcarbamate; TERT-BUTYL (6-CHLORO-3-FORMYLPYRIDIN-2-YL)CARBAMATE

Database IDs

• CAS Number: 294659-72-6
• PubChem SID: 180674120
• PubChem CID: 51051664

CALCULATED PROPERTIES

• Acid pKa: 12.565645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7977161
• LogD (pH = 7.4): 2.7977135
• Log P: 2.7977164
• Molar Refractivity: 66.9569 cm^3
• Polarizability: 24.456318 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%