(E)-2-amino-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 297844
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1ccc(c(c1)/C(=N\O)/N)N
• Canonical SMILES: O/N=C(\c1ccccc1N)/N
• InChI: InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)
• InChIKey: CFZHYRNQLHEHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-amino-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-2-amino-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-Aminobenzamidoxime; 2-氨基苄氨肟

Database IDs

• CAS Number: 16348-49-5
• MDL Number: MFCD00492723
• PubChem SID: 180683375
• PubChem CID: 5880984

CALCULATED PROPERTIES

• Acid pKa: 10.302484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14974532
• LogD (pH = 7.4): 0.05746933
• Log P: 0.06160661
• Molar Refractivity: 43.7806 cm^3
• Polarizability: 15.855465 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-75°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%