5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

• ChemBase ID: 255697
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: C1(=NN(C(=O)C(N1)C)c1ccccc1)C(=O)O
• Canonical SMILES: CC1NC(=NN(C1=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c1-7-10(15)14(8-5-3-2-4-6-8)13-9(12-7)11(16)17/h2-7H,1H3,(H,12,13)(H,16,17)
• InChIKey: BNUVSNJZDYXDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxylic acid
• Synonyms: 5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09971656
• PubChem SID: 164311607
• PubChem CID: 42954792

CALCULATED PROPERTIES

• Acid pKa: 2.5841832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9827054
• LogD (pH = 7.4): -2.6685526
• Log P: 0.8390218
• Molar Refractivity: 58.6896 cm^3
• Polarizability: 22.446476 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%