tert-butyl N-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]carbamate

• ChemBase ID: 32988
• Molecular Formular: C15H22ClN3O3
• Molecular Mass: 327.80648
• Monoisotopic Mass: 327.13496926
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-14(2,3)12(20)17-9-7-8-10(18-11(9)16)19-13(21)22-15(4,5)6/h7-8H,1-6H3,(H,17,20)(H,18,19,21)
• InChIKey: GMQIMSAHJLTCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]carbamate
• Synonyms: tert-Butyl 6-chloro-5-pivalamidopyridin-2-ylcarbamate; tert-Butyl 6-chloro-5-pivalamidopyridin-2-ylcarbamate

Database IDs

• CAS Number: 1142192-09-3
• MDL Number: MFCD11857734
• PubChem SID: 160996295
• PubChem CID: 46736858

CALCULATED PROPERTIES

• Acid pKa: 11.693123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1224604
• LogD (pH = 7.4): 4.12244
• Log P: 4.122461
• Molar Refractivity: 88.9383 cm^3
• Polarizability: 32.94063 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H22ClN3O3

DETAILS

Sigma Aldrich - ADE000598

Other Notes
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