N-(3-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 101009
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: C(=O)(C/C(=N/O)/N)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccc(c(c1)Cl)C)\N
• InChI: InChI=1S/C10H12ClN3O2/c1-6-2-3-7(4-8(6)11)13-10(15)5-9(12)14-16/h2-4,16H,5H2,1H3,(H2,12,14)(H,13,15)
• InChIKey: QAYBBLNEYRUEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• Synonyms: N1-(3-chloro-4-methylphenyl)-3-amino-3-hydroxyiminopropanamide

Database IDs

• CAS Number: 219528-42-4
• MDL Number: MFCD00116960
• PubChem SID: 162087476
• PubChem CID: 9583052

CALCULATED PROPERTIES

• Acid pKa: 9.538551
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4587086
• LogD (pH = 7.4): 1.4765965
• Log P: 1.4803545
• Molar Refractivity: 62.8771 cm^3
• Polarizability: 23.30542 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%