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

• ChemBase ID: 65706
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: c1c(nc(c(c1)NC(=O)OC(C)(C)C)C=O)Cl
• Canonical SMILES: O=Cc1nc(Cl)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-7-4-5-9(12)13-8(7)6-15/h4-6H,1-3H3,(H,14,16)
• InChIKey: FODPXVHIRZYSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-chloro-2-formylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-chloro-2-formylpyridin-3-yl)carbamate
• Synonyms: Carbamic acid, N-(6-chloro-2-formyl-3-pyridinyl)-, 1,1-dimethylethyl ester

Database IDs

• CAS Number: 1199557-04-4
• MDL Number: MFCD18452130
• PubChem SID: 162031445
• PubChem CID: 58216578

CALCULATED PROPERTIES

• Acid pKa: 11.936454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8778017
• LogD (pH = 7.4): 2.8777897
• Log P: 2.877802
• Molar Refractivity: 66.2582 cm^3
• Polarizability: 24.453403 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%