tert-butyl N-[(4-hydroxy-5-methoxypyridin-3-yl)methyl]carbamate

• ChemBase ID: 32550
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1(cncc(c1O)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(17-4)10(8)15/h5,7H,6H2,1-4H3,(H,13,15)(H,14,16)
• InChIKey: JNVSXPXBEPDSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-hydroxy-5-methoxypyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-hydroxy-5-methoxypyridin-3-yl)methyl]carbamate
• Synonyms: tert-Butyl (4-hydroxy-5-methoxypyridin-3-yl)-methylcarbamate; tert-Butyl (4-hydroxy-5-methoxypyridin-3-yl)methylcarbamate; tert-Butyl (4-hydroxy-5-methoxypyridin-3-yl)methylcarbamate

Database IDs

• CAS Number: 1138444-22-0
• MDL Number: MFCD11857694
• PubChem SID: 160995857
• PubChem CID: 46736788

CALCULATED PROPERTIES

• Acid pKa: 10.2502365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91092455
• LogD (pH = 7.4): 0.9115766
• Log P: 0.9122026
• Molar Refractivity: 65.6916 cm^3
• Polarizability: 25.557049 Å^3
• Polar Surface Area: 80.68 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 - ADE000555

Other Notes
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