(E,Z)-1-N',3-N'-dihydroxybenzenea-1,3-dicarboximidamide

• ChemBase ID: 298020
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c1cc(cc(c1)/C(=N/O)/N)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cccc(c1)/C(=N/O)/N)/N
• InChI: InChI=1S/C8H10N4O2/c9-7(11-13)5-2-1-3-6(4-5)8(10)12-14/h1-4,13-14H,(H2,9,11)(H2,10,12)
• InChIKey: JVXOIYJLJWAUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E,Z)-1-N',3-N'-dihydroxybenzenea-1,3-dicarboximidamide
• IUPAC Traditional name: (E,Z)-1-N',3-N'-dihydroxybenzenea-1,3-dicarboximidamide
• Synonyms: 1,3-Diamidoximobenzene; Benzene-1,3-dicarboxamidoxime; Isophthalamidoxime; 苯-1,3-二甲胺肟

Database IDs

• CAS Number: 15325-51-6
• MDL Number: MFCD16659870
• PubChem SID: 180683551
• PubChem CID: 73995304

CALCULATED PROPERTIES

• Acid pKa: 9.01552
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.30073002
• LogD (pH = 7.4): -0.20485748
• Log P: -0.1921807
• Molar Refractivity: 52.1024 cm^3
• Polarizability: 19.134872 Å^3
• Polar Surface Area: 117.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%