methyl 3-[(Z)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate

• ChemBase ID: 33640
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(cc(C(=O)OC)ccc1OC)/C(=N/O)/N
• Canonical SMILES: COC(=O)c1ccc(c(c1)/C(=N/O)/N)OC
• InChI: InChI=1S/C10H12N2O4/c1-15-8-4-3-6(10(13)16-2)5-7(8)9(11)12-14/h3-5,14H,1-2H3,(H2,11,12)
• InChIKey: NMLAUBDOPKTXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(Z)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-[(Z)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
• Synonyms: Methyl 3-[(E)-amino(hydroxyimino)methyl]-4-methoxybenzoate

Database IDs

• MDL Number: MFCD12030762
• PubChem SID: 160996947
• PubChem CID: 25219324

CALCULATED PROPERTIES

• Acid pKa: 8.099486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73333716
• LogD (pH = 7.4): 0.65739536
• Log P: 0.73633826
• Molar Refractivity: 57.5687 cm^3
• Polarizability: 21.721807 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false