6-(2-hydroxyethyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 42444
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: n12c([nH]c(c(c1=O)CCO)C)ncn2
• Canonical SMILES: OCCc1c(C)[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C8H10N4O2/c1-5-6(2-3-13)7(14)12-8(11-5)9-4-10-12/h4,13H,2-3H2,1H3,(H,9,10,11)
• InChIKey: NJFOBDHVHGTQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-(2-hydroxyethyl)-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-(2-Hydroxyethyl)-5-methyl[1,2,4]triazolo-[1,5-a]pyrimidin-7(4H)-one; 6-(2-hydroxyethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• CAS Number: 62053-06-9
• MDL Number: MFCD03305839
• PubChem SID: 162047207
• PubChem CID: 3780870

CALCULATED PROPERTIES

• Acid pKa: 10.438341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38048562
• LogD (pH = 7.4): -0.38085845
• Log P: -0.38048086
• Molar Refractivity: 52.9269 cm^3
• Polarizability: 18.244154 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 266 °C; 265-266°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%