4,7-dimethylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylic acid

• ChemBase ID: 82363
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n1nc(c(n2c1cc(n2)C)C)C(=O)O
• Canonical SMILES: Cc1nn2c(c1)nnc(c2C)C(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-4-3-6-9-10-7(8(13)14)5(2)12(6)11-4/h3H,1-2H3,(H,13,14)
• InChIKey: JFCXJLMOHOXSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylic acid
• IUPAC Traditional name: 4,7-dimethylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylic acid
• Synonyms: 3-Carboxy-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine; 4,7-Dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid

Database IDs

• CAS Number: 175137-58-3
• MDL Number: MFCD00067873
• PubChem SID: 162069482
• PubChem CID: 2778429

CALCULATED PROPERTIES

• Acid pKa: 3.100517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3587322
• LogD (pH = 7.4): -3.4192457
• Log P: -0.2511938
• Molar Refractivity: 60.2623 cm^3
• Polarizability: 17.50275 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 95%