Basic information
- CAS
50593-92-5- Standard SMILES
CSc1ncc(Br)c(C(=O)O)n1- InChIKey
YJEWVVYJOJJLBP-UHFFFAOYSA-N- Molecular formula
- C6H5BrN2O2S
- Average molar mass
- 249.09 g/mol
- Monoisotopic mass
- 247.9255105
Names & identifiers
- Preferred name
- 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid
- IUPAC
- 5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid
- English name
- 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid
- Molecular formula
- C6H5BrN2O2S
- Molecular weight
- 249.09
Names & synonyms
5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acidRefChem:533070626-230-750593-92-55-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acidMFCD002388665-Bromo-2-methylsulfanyl-pyrimidine-4-carboxylic acid5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid5-Bromo-2-(methylthio)pyrimidine-4-carboxylicacid5-Bromo-2-(methylthio)-pyrimidine-4-carboxylic acid4-pyrimidinecarboxylic acid, 5-bromo-2-(methylthio)-
Show more names
5-Bromo-2-(Methylsulfanyl)-4-P5-BROMO-2-(METHYLTHIO)PYRIMIDINE-4-CARB&5-Bromo-2-(methylthio)pyrimidine-carboxylic acid5-Bromo-2-(methylthio)-pyrimidin-4-carboxylic acid5-Bromo-2-(Methylthio)-4-pyrimidine carboxylic acid5-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylicaci
NSC1573185-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylic acidMaybridge4_003348SCHEMBL13252255-Bromo-2-(methylsulphanyl)pyrimidine-4-carboxylic acidSCHEMBL29428717DTXSID80303203YJEWVVYJOJJLBP-UHFFFAOYSA-N
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 158 · 158-162 °C (dec.)
- Boiling point
- 414.5 · 414.5±30.0 °C(Predicted)
- Density
- 1.91 · 1.91±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- pka
- 1.31 · 1.31±0.10(Predicted)
- Appearance
- Light yellow to brown Solid
- InChI
- InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
- InChIKey
- YJEWVVYJOJJLBP-UHFFFAOYSA-N
- SMILES
- C1(SC)=NC=C(Br)C(C(O)=O)=N1
- CAS DataBase Reference
- 50593 · 50593-92-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29335990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37-28
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid serves as a precursor for synthesizing pyrimidine-4-carbohydrazide via reaction with hydrazine hydrate in ethanol under reflux, and for producing intermediates bearing a methyl sulfide group[5-6].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
Related reactions
14 records
Compound notes
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