5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 79639
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n12c(ncn1)nc(cc2O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)ncn2
• InChI: InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3
• InChIKey: ZUIVNYGZFPOXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 7-HYDROXY-5-METHYL-1,3,4-TRIAZAINDOLIZINE; 5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol; 5-Methyl-s-triazolo[1,5-a]pyrimidin-7-ol; 6-Methyl-4-hydroxy-1,3,3a,7-tetraazaindene; 7-Hydroxy-5-methyl-1,3,4-triazaindolizine; NSC 32071; NSC 511493; 5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol; 7-Hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine; 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol; 5-甲基[1,2,4]三唑[1,5-a]嘧啶-7-醇; 7-羟基-5-甲基[1,2,4]三唑并[1,5-a]嘧啶

Database IDs

• CAS Number: 2503-56-2; 112801-35-1
• EC Number: 219-706-7
• MDL Number: MFCD00005555
• Beilstein Number: 609440
• PubChem SID: 24850377; 162044402
• PubChem CID: 75629

CALCULATED PROPERTIES

• Acid pKa: 8.182475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12876119
• LogD (pH = 7.4): 0.06449076
• Log P: 0.12964845
• Molar Refractivity: 49.4306 cm^3
• Polarizability: 13.962524 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-283 °C(lit.); 281 - 283°C; 281-283°C; 281-285°C
• Hydrophobicity(logP): 0.945

Safety Information

• Storage Warning: Harmful
• RTECS: X26133300; XZ6133300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N4O

DETAILS

MP Biomedicals - 05203621

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 177679

Packaging
25 g in poly bottle
Application
Reactant for the synthesis of:
• Ruthenium(II)-Hmtpo complexes1
• Dihydroorotate dehydrogenase inhibitors with antimalarial activity2Reactant for the Vilsmeier reaction of conjugated carbocycles and heterocycles3Investigations of the pharmacological activity caused by binding to HIV TAR RNA4Additive to study the space charge layer in silver bromide microcrystals5