tert-butyl N-[(5,6-dimethoxypyridin-2-yl)methyl]carbamate

• ChemBase ID: 32987
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: c1(c(nc(cc1)CNC(=O)OC(C)(C)C)OC)OC
• Canonical SMILES: COc1nc(CNC(=O)OC(C)(C)C)ccc1OC
• InChI: InChI=1S/C13H20N2O4/c1-13(2,3)19-12(16)14-8-9-6-7-10(17-4)11(15-9)18-5/h6-7H,8H2,1-5H3,(H,14,16)
• InChIKey: NXZTUGNSHZTGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5,6-dimethoxypyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5,6-dimethoxypyridin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl (5,6-dimethoxypyridin-2-yl)methylcarbamate; tert-Butyl (5,6-dimethoxypyridin-2-yl)-methylcarbamate; tert-Butyl (5,6-dimethoxypyridin-2-yl)methylcarbamate

Database IDs

• CAS Number: 1142192-08-2
• MDL Number: MFCD11857733
• PubChem SID: 160996294
• PubChem CID: 46736857

CALCULATED PROPERTIES

• Acid pKa: 13.582573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7339355
• LogD (pH = 7.4): 1.7340248
• Log P: 1.7340261
• Molar Refractivity: 69.9652 cm^3
• Polarizability: 27.462952 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H20N2O4

DETAILS

Sigma Aldrich - ADE000597

Other Notes
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