Molecule

ID:79639

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
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
Canonic Smiles
Cc1cc(O)n2c(n1)ncn2
Isomeric Smiles
n12c(ncn1)nc(cc2O)C
Calculated Properties
JChem
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
Polarizability
13.962524
Polar Surface Area
63.31
Rotatable Bonds
0
Lipinski's Rule of Five
true
Names and Identifiers
IUPAC name
5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
Synonyms
5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol7-HYDROXY-5-METHYL-1,3,4-TRIAZAINDOLIZINENSC 5114935-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol7-Hydroxy-5-methyl-1,3,4-triazaindolizine7-Hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidineNSC 320715-甲基[1,2,4]三唑[1,5-a]嘧啶-7-醇5-Methyl-s-triazolo[1,5-a]pyrimidin-7-ol7-羟基-5-甲基[1,2,4]三唑并[1,5-a]嘧啶6-Methyl-4-hydroxy-1,3,3a,7-tetraazaindene5-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
Registration numbers
MDL Number
MFCD00005555
PubChem CID
75629
Beilstein Number
609440
EC Number
219-706-7
Properties
Physical Property
Melting Point
281-283°C
280-283 °C(lit.)
281 - 283°C
281-285°C
Hydrophobicity(logP)
0.945
Safety Information
Storage Warning
Harmful
MSDS Link
RTECS
XZ6133300
X26133300
European Hazard Symbols
Irritant Irritant (Xi)
GHS Hazard statements 
H315-H319-H335
Safety Statements 
26-36
GHS Pictograms 
GHS07
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
GHS Precautionary statements 
P261-P305+P351+P338
German water hazard class
1
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
GHS Signal Word
Warning
Risk Statements 
36/37/38
TSCA Listed
是
Product Information
Purity
97%
98%
95%
Certificate of Analysis
Empirical Formula (Hill Notation)
C6H6N4O
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
MP Biomedicals Rare Chemical collection
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
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
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