potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

• ChemBase ID: 255867
• Molecular Formular: C7H5KN4O2
• Molecular Mass: 216.2385
• Monoisotopic Mass: 216.0049571
• SMILES: n12c(c(cnc1nnc2)C(=O)[O-])C.[K+]
• Canonical SMILES: [O-]C(=O)c1cnc2n(c1C)cnn2.[K+]
• InChI: InChI=1S/C7H6N4O2.K/c1-4-5(6(12)13)2-8-7-10-9-3-11(4)7;/h2-3H,1H3,(H,12,13);/q;+1/p-1
• InChIKey: QMYPIAMICRAMQO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• Synonyms: potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD09040635
• PubChem SID: 164311777
• PubChem CID: 23662658

CALCULATED PROPERTIES

• Acid pKa: 3.4870083
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3104095
• LogD (pH = 7.4): -4.6782975
• Log P: -1.4521527
• Molar Refractivity: 58.2488 cm^3
• Polarizability: 15.672486 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.688

Product Information

• Purity: 95%