3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate

• ChemBase ID: 6958
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c12c([n+](nc(n1)N)[O-])cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)[n+]([O-])nc(n2)N
• InChI: InChI=1S/C8H8N4O/c1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h2-4H,1H3,(H2,9,10,11)
• InChIKey: YXSUQKGKNZZCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate
• IUPAC Traditional name: 3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate
• Synonyms: 3-AMINO-7-METHYL-1,2,4-BENZORIAZINE-1-OXIDE; 3-Amino-7-methyl-1,2,4-benzotriazine-1-oxide; 3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate

Database IDs

• CAS Number: 27281-74-9
• MDL Number: MFCD00024042
• PubChem SID: 160970265
• PubChem CID: 600549

CALCULATED PROPERTIES

• Acid pKa: 14.740248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8173857
• LogD (pH = 7.4): 0.8173861
• Log P: 0.8173861
• Molar Refractivity: 60.0172 cm^3
• Polarizability: 18.549383 Å^3
• Polar Surface Area: 77.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05224952

MP Biomedicals Rare Chemical collection