N-methyl-4-nitro-2,1,3-benzoselenadiazol-5-amine

• ChemBase ID: 173279
• Molecular Formular: C7H6N4O2Se
• Molecular Mass: 257.10814
• Monoisotopic Mass: 257.96559645
• SMILES: c12c(c(c(cc1)NC)[N+](=O)[O-])n[se]n2
• Canonical SMILES: [O-][N+](=O)c1c(NC)ccc2c1n[se]n2
• InChI: InChI=1S/C7H6N4O2Se/c1-8-5-3-2-4-6(10-14-9-4)7(5)11(12)13/h2-3,8H,1H3
• InChIKey: OYZURXRHVHICQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-nitro-2,1,3-benzoselenadiazol-5-amine
• IUPAC Traditional name: N-methyl-4-nitro-2,1,3-benzoselenadiazol-5-amine
• Synonyms: N-Methyl-4-nitro-2,1,3-benzoselenadiazol-5-amine; 5-Methylamino-4-nitro-2,1,3-benzoselenadiazole

Database IDs

• CAS Number: 107095-01-2
• PubChem SID: 164229189
• PubChem CID: 13612256

CALCULATED PROPERTIES

• Acid pKa: 13.773918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0632
• LogD (pH = 7.4): 2.0632
• Log P: 2.0632
• Molar Refractivity: 61.418 cm^3
• Polarizability: 16.90336 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: Dark Yellow to Brown Solid
• Melting Point: 258-263°C (dec.)

Safety Information

• Storage Condition: Refrigerator