(Z)-N'-hydroxy-3-phenylpropimidamide

• ChemBase ID: 256783
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=N\O)(\N)/CCc1ccccc1
• Canonical SMILES: O/N=C(/CCc1ccccc1)\N
• InChI: InChI=1S/C9H12N2O/c10-9(11-12)7-6-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,10,11)
• InChIKey: SNEQBGRXVNQPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-phenylpropimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-phenylpropimidamide
• Synonyms: N'-hydroxy-3-phenylpropanimidamide

Database IDs

• MDL Number: MFCD08703675
• PubChem SID: 164312693
• PubChem CID: 15453902

CALCULATED PROPERTIES

• Acid pKa: 12.187793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7997765
• LogD (pH = 7.4): 1.3028483
• Log P: 1.3152666
• Molar Refractivity: 47.7326 cm^3
• Polarizability: 18.328724 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%