methyl 4-(N-hydroxycarbamimidoyl)benzoate

• ChemBase ID: 272079
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=N)(c1ccc(C(=O)OC)cc1)NO
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=N)NO
• 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-(N-hydroxycarbamimidoyl)benzoate
• IUPAC Traditional name: methyl 4-(N-hydroxycarbamimidoyl)benzoate
• Synonyms: methyl 4-(N-hydroxycarbamimidoyl)benzoate

Database IDs

• MDL Number: MFCD03426261
• PubChem SID: 164327989
• PubChem CID: 9644611

CALCULATED PROPERTIES

• Acid pKa: 14.826444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16157451
• LogD (pH = 7.4): 0.8940083
• Log P: 0.9588429
• Molar Refractivity: 72.0132 cm^3
• Polarizability: 19.102413 Å^3
• Polar Surface Area: 82.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%