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

• ChemBase ID: 255338
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: N1=C(NCC(=O)N1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NN(C(=O)CN1)c1ccccc1
• InChI: InChI=1S/C10H9N3O3/c14-8-6-11-9(10(15)16)12-13(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)(H,15,16)
• InChIKey: JHLKFLAPVFUWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971540
• PubChem SID: 164311248
• PubChem CID: 25587453

CALCULATED PROPERTIES

• Acid pKa: 2.4852707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6290557
• LogD (pH = 7.4): -3.2416875
• Log P: 0.27025756
• Molar Refractivity: 54.1957 cm^3
• Polarizability: 20.622227 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%