sodium [1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

• ChemBase ID: 263267
• Molecular Formular: C6H3N4NaO2
• Molecular Mass: 186.10339
• Monoisotopic Mass: 186.01536964
• SMILES: n12c(C(=O)[O-])ccnc1ncn2.[Na+]
• Canonical SMILES: [O-]C(=O)c1ccnc2n1ncn2.[Na+]
• InChI: InChI=1S/C6H4N4O2.Na/c11-5(12)4-1-2-7-6-8-3-9-10(4)6;/h1-3H,(H,11,12);/q;+1/p-1
• InChIKey: FNNFZIZGMJEDEU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
• IUPAC Traditional name: sodium [1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
• Synonyms: sodium [1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

Database IDs

• MDL Number: MFCD13196023
• PubChem SID: 164319177
• PubChem CID: 45792283

CALCULATED PROPERTIES

• Acid pKa: 3.3665807
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3294406
• LogD (pH = 7.4): -3.6210065
• Log P: -0.20986338
• Molar Refractivity: 61.5757 cm^3
• Polarizability: 13.922374 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -4.903

Product Information

• Purity: 95%