(E)-3-amino-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 297840
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1cc(cc(c1)N)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cccc(c1)N)/N
• InChI: InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)
• InChIKey: OPGWBTKZYLRPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-amino-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-3-amino-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 3-Aminobenzamidoxime; 3-氨基苄氨肟

Database IDs

• CAS Number: 100524-07-0
• MDL Number: MFCD08061150
• PubChem SID: 180683371
• PubChem CID: 45867514

CALCULATED PROPERTIES

• Acid pKa: 10.110485
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14111473
• LogD (pH = 7.4): 0.0572424
• Log P: 0.06160661
• Molar Refractivity: 43.7806 cm^3
• Polarizability: 15.854651 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°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%