methyl 3-[(N'-hydroxycarbamimidoyl)methoxy]benzoate

• ChemBase ID: 285687
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: C(=O)(c1cc(OC/C(=N/O)/N)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)OC/C(=N/O)/N
• InChI: InChI=1S/C10H12N2O4/c1-15-10(13)7-3-2-4-8(5-7)16-6-9(11)12-14/h2-5,14H,6H2,1H3,(H2,11,12)
• InChIKey: CGTSZVVTHFOZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602611
• PubChem SID: 180671218
• PubChem CID: 73994750

CALCULATED PROPERTIES

• Acid pKa: 8.797941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5199889
• LogD (pH = 7.4): 0.53619736
• Log P: 0.5567387
• Molar Refractivity: 56.3971 cm^3
• Polarizability: 21.735298 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.258

Product Information

• Purity: 95%