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

• ChemBase ID: 32453
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1(cncc(c1C=O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: O=Cc1c(cncc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-5-13-6-10(17-4)8(9)7-15/h5-7H,1-4H3,(H,14,16)
• InChIKey: LTLUHPMDNVETLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049677-54-4
• MDL Number: MFCD11053566
• PubChem SID: 160995760
• PubChem CID: 45361738

CALCULATED PROPERTIES

• Acid pKa: 11.799165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2209822
• LogD (pH = 7.4): 1.2213444
• Log P: 1.2213656
• Molar Refractivity: 67.2405 cm^3
• Polarizability: 25.009937 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H16N2O4

DETAILS

Sigma Aldrich - ADE000456

Other Notes
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