methyl 3-(N'-hydroxycarbamimidoyl)benzoate

• ChemBase ID: 283121
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=N\O)(/c1cc(C(=O)OC)ccc1)\N
• Canonical SMILES: COC(=O)c1cccc(c1)/C(=N/O)/N
• InChI: InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
• InChIKey: BELBATQPRYKIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(N'-hydroxycarbamimidoyl)benzoate
• IUPAC Traditional name: methyl 3-(N'-hydroxycarbamimidoyl)benzoate
• Synonyms: methyl 3-(N'-hydroxycarbamimidoyl)benzoate

Database IDs

• MDL Number: MFCD20501949
• PubChem SID: 180668652
• PubChem CID: 50930863

CALCULATED PROPERTIES

• Acid pKa: 8.934501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8678227
• LogD (pH = 7.4): 0.88077384
• Log P: 0.89400953
• Molar Refractivity: 51.1055 cm^3
• Polarizability: 19.17063 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%