6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 283687
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: n1c(nn2c1ncc(c2)CCO)C(=O)O
• Canonical SMILES: OCCc1cnc2n(c1)nc(n2)C(=O)O
• InChI: InChI=1S/C8H8N4O3/c13-2-1-5-3-9-8-10-6(7(14)15)11-12(8)4-5/h3-4,13H,1-2H2,(H,14,15)
• InChIKey: JRYQBTYZPJNHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09701826
• PubChem SID: 180669218
• PubChem CID: 25247849

CALCULATED PROPERTIES

• Acid pKa: 2.7410545
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5261018
• LogD (pH = 7.4): -3.3813472
• Log P: 0.17398989
• Molar Refractivity: 62.0929 cm^3
• Polarizability: 18.281841 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.14

Product Information

• Purity: 95%