tert-butyl N-(4-chloro-5-methoxypyridin-3-yl)carbamate

• ChemBase ID: 32450
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: c1(cncc(c1Cl)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15ClN2O3/c1-11(2,3)17-10(15)14-7-5-13-6-8(16-4)9(7)12/h5-6H,1-4H3,(H,14,15)
• InChIKey: CMPICGRRRJGMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chloro-5-methoxypyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chloro-5-methoxypyridin-3-yl)carbamate
• Synonyms: tert-Butyl 4-chloro-5-methoxypyridin-3-ylcarbamate; tert-Butyl 4-chloro-5-methoxypyridin-3-ylcarbamate

Database IDs

• CAS Number: 1045858-17-0
• MDL Number: MFCD11052841
• PubChem SID: 160995757
• PubChem CID: 45361735

CALCULATED PROPERTIES

• Acid pKa: 11.761173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1105058
• LogD (pH = 7.4): 2.1128597
• Log P: 2.112908
• Molar Refractivity: 65.4613 cm^3
• Polarizability: 25.033476 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15ClN2O3

DETAILS

Sigma Aldrich - ADE000453

Other Notes
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