tert-butyl N-(4,5-dimethoxypyridin-3-yl)carbamate

• ChemBase ID: 32474
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1(cncc(c1OC)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1c(cncc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4/c1-12(2,3)18-11(15)14-8-6-13-7-9(16-4)10(8)17-5/h6-7H,1-5H3,(H,14,15)
• InChIKey: MTZWQPLCGROUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049677-55-5
• MDL Number: MFCD11052855
• PubChem SID: 160995781
• PubChem CID: 45361750

CALCULATED PROPERTIES

• Acid pKa: 11.67311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0724938
• LogD (pH = 7.4): 1.3457224
• Log P: 1.351192
• Molar Refractivity: 67.1197 cm^3
• Polarizability: 25.61881 Å^3
• Polar Surface Area: 69.68 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): C12H18N2O4

DETAILS

Sigma Aldrich - ADE000477

Other Notes
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