tert-butyl N-({4-[(1Z)-(hydroxyimino)methyl]-5-methoxypyridin-3-yl}methyl)carbamate

• ChemBase ID: 32555
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c1(cncc(c1/C=N\O)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: O/N=C\c1c(cncc1OC)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19N3O4/c1-13(2,3)20-12(17)15-6-9-5-14-8-11(19-4)10(9)7-16-18/h5,7-8,18H,6H2,1-4H3,(H,15,17)/b16-7-
• InChIKey: IAGMVZRWLBZLLK-APSNUPSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({4-[(1Z)-(hydroxyimino)methyl]-5-methoxypyridin-3-yl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({4-[(1Z)-(hydroxyimino)methyl]-5-methoxypyridin-3-yl}methyl)carbamate
• Synonyms: tert-Butyl (4-((hydroxyimino)methyl)-5-methoxypyridin-3-yl)methylcarbamate

Database IDs

• CAS Number: 1138444-27-5
• MDL Number: MFCD11857700
• PubChem SID: 160995862
• PubChem CID: 46736793

CALCULATED PROPERTIES

• Acid pKa: 8.871553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9300026
• LogD (pH = 7.4): 0.9232645
• Log P: 0.9377501
• Molar Refractivity: 74.1164 cm^3
• Polarizability: 28.208916 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false