3-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
Basic information
- CAS
1306829-95-7- Standard SMILES
CSc1ncc2c(Br)[nH]nc2n1- InChIKey
PBEIXBIKEFRPGU-UHFFFAOYSA-N- Molecular formula
- C6H5BrN4S
- Average molar mass
- 245.1 g/mol
- Monoisotopic mass
- 243.94183
Names & identifiers
- Preferred name
- 3-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
- IUPAC
- 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
- English name
- 3-BroMo-6-(Methylthio)-1H-pyrazolo[3,4-d]pyriMidine
- Molecular formula
- C6H5BrN4S
- Molecular weight
- 245.1
Names & synonyms
1306829-95-73-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine3-bromo-6-(methylsulfanyl)-1H-pyrazolo(3,4-d)pyrimidineRefChem:499037889-778-83-BROMO-6-(METHYLTHIO)-1H-PYRAZOLO[3,4-D]PYRIMIDINEMFCD224152163-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine1H-Pyrazolo[3,4-d]pyrimidine, 3-bromo-6-(methylthio)-3-Bromo-6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine3-BROMO-6-(METHYLTHIO)-1H-PYRAZOLO[3,4-D]PYRIMIDINPBEIXBIKEFRPGU-UHFFFAOYSA-N
Show more names
3-BroMo-6-(Methylthio)-1H...3-BR0M0-6-(METHYLTHIO)-1H- PYRAZ0L0[3, 4-D]PYRIMIDINE
3-BROMO-6-(MESCHEMBL2598016SCHEMBL17163938AKOS022187702PB19776AS-34596SY097712DB-117179
Database identifiers
- CAS
1306829-95-7- PubChem CID
- 53375434
- EC Number
- 889-778-8
- Nikkaji
- J2.975.824G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Boiling point
- 475.8 · 475.8±48.0 °C(Predicted)
- Density
- 1.94 · 1.94±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 5.24 · 5.24±0.50(Predicted)
- Appearance
- yellow solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H335-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…