tert-butyl N-(2-chloro-5-methylpyridin-3-yl)carbamate

• ChemBase ID: 50588
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(cnc(c(c1)NC(=O)OC(C)(C)C)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(C)cnc1Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-7-5-8(9(12)13-6-7)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,14,15)
• InChIKey: RHAUUZRWGHXLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-chloro-5-methylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-chloro-5-methylpyridin-3-yl)carbamate
• Synonyms: tert-Butyl 2-chloro-5-methylpyridin-3-ylcarbamate; tert-Butyl 2-chloro-5-methylpyridin-3-ylcarbamate

Database IDs

• MDL Number: MFCD13563067
• PubChem SID: 162055351
• PubChem CID: 46318132

CALCULATED PROPERTIES

• Acid pKa: 11.866041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0041652
• LogD (pH = 7.4): 3.0041635
• Log P: 3.0041778
• Molar Refractivity: 65.1006 cm^3
• Polarizability: 24.273064 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15ClN2O2

DETAILS

Sigma Aldrich - ADE000780

Other Notes
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