tert-butyl N-(4-chloro-3-hydroxypyridin-2-yl)carbamate

• ChemBase ID: 29715
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: c1cnc(c(c1Cl)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1O)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H13ClN2O3/c1-10(2,3)16-9(15)13-8-7(14)6(11)4-5-12-8/h4-5,14H,1-3H3,(H,12,13,15)
• InChIKey: XNPOKIQJADWOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chloro-3-hydroxypyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chloro-3-hydroxypyridin-2-yl)carbamate
• Synonyms: tert-Butyl 4-chloro-3-hydroxypyridin-2-ylcarbamate; tert-Butyl 4-chloro-3-hydroxypyridin-2-ylcarbamate

Database IDs

• CAS Number: 1021339-30-9
• MDL Number: MFCD10574976
• PubChem SID: 160993022
• PubChem CID: 26076339

CALCULATED PROPERTIES

• Acid pKa: 6.484088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5175574
• LogD (pH = 7.4): 1.6746956
• Log P: 2.5614715
• Molar Refractivity: 61.2925 cm^3
• Polarizability: 23.13357 Å^3
• Polar Surface Area: 71.45 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): C10H13ClN2O3

DETAILS

Sigma Aldrich - ADE000424

Other Notes
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