1-methyl-5-nitro-1H-1,3-benzodiazol-2-amine hydrobromide

• ChemBase ID: 53768
• Molecular Formular: C8H9BrN4O2
• Molecular Mass: 273.08666
• Monoisotopic Mass: 271.99088755
• SMILES: c1(nc2c(n1C)ccc([N+](=O)[O-])c2)N.Br
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc(n2C)N.Br
• InChI: InChI=1S/C8H8N4O2.BrH/c1-11-7-3-2-5(12(13)14)4-6(7)10-8(11)9;/h2-4H,1H3,(H2,9,10);1H
• InChIKey: UXDJNLUVQVMUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-1,3-benzodiazol-2-amine hydrobromide
• IUPAC Traditional name: 1-methyl-5-nitro-1,3-benzodiazol-2-amine hydrobromide
• Synonyms: 1-Methyl-5-nitro-1H-1,3-benzodiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD18157675
• PubChem SID: 162058531
• PubChem CID: 53396480

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42093727
• LogD (pH = 7.4): 1.2362175
• Log P: 1.2784883
• Molar Refractivity: 51.3636 cm^3
• Polarizability: 19.417627 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292 °C; 290-292°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%