methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate

• ChemBase ID: 43540
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=N\O)(\c1ccc(C(=O)OC)cc1)/N
• Canonical SMILES: COC(=O)c1ccc(cc1)/C(=N\O)/N
• InChI: InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
• InChIKey: IGHWNCLZGNNKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate
• IUPAC Traditional name: methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate
• Synonyms: methyl 4-[amino(hydroxyimino)methyl]benzenecarboxylate; Methyl 4-[amino(hydroxyimino)methyl]-benzenecarboxylate

Database IDs

• CAS Number: 65695-05-8
• MDL Number: MFCD08689689
• PubChem SID: 162048303
• PubChem CID: 6000085

CALCULATED PROPERTIES

• Acid pKa: 8.796471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87162775
• LogD (pH = 7.4): 0.8762106
• Log P: 0.89400953
• Molar Refractivity: 51.1055 cm^3
• Polarizability: 19.171055 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%