Basic information
- CAS
23000-43-3- Standard SMILES
Cn1ncc2c(Cl)ncnc21- InChIKey
AVFLNALVPBLGEV-UHFFFAOYSA-N- Molecular formula
- C6H5ClN4
- Average molar mass
- 168.58 g/mol
- Monoisotopic mass
- 168.0202739
Names & identifiers
- Preferred name
- 4-chloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
- IUPAC
- 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
- English name
- 4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
- Molecular formula
- C6H5ClN4
- Molecular weight
- 168.58
Names & synonyms
4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine23000-43-3DTXSID402772744-chloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidineRefChem:291320DTXCID30228432664-138-94-chloro-1-methylpyrazolo[3,4-d]pyrimidine1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-1-methyl-MFCD00661967NSC1424NSC-1424
Show more names
AKOS BBS-00002108BUTTPARK 75\18-204-Chloro-1-methyl-1H-pyrazol[3,4-d]pyrimidine1-Methyl-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
CHEMBL375123EAD5BMA4P64-chloro-1-methylpyrazolo[5,4-d]pyrimidine1H-Pyrazolo[3,4-d]pyrimidine,4-chloro-1-methyl-NCIStruc1_000123NCIStruc2_000250SCHEMBL13510NCI1424
Database identifiers
- CAS
23000-43-3- PubChem CID
- 219751
- DTXSID
DTXSID40277274- ChEMBL
CHEMBL375123- UNII
- EAD5BMA4P6
- EC Number
- 664-138-9
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 43.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Melting point
- 102 · 102-104
- Boiling point
- 294.6 · 294.6±20.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- pka
- 1.46 · 1.46±0.10(Predicted)
- Appearance
- White to yellow Solid
- InChI
- InChI=1S/C6H5ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3
- InChIKey
- AVFLNALVPBLGEV-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=C2C=NN(C)C2=N1
- CAS DataBase Reference
- 23000 · 23000-43-3
- FDA UNII
- 5 BMA4P6 · EAD5BMA4P6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
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
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.5%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Harmful
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine is a chlorine-substituted organic compound. It is a crucial compound that could be used as a pharmaceutical intermediate in pharmaceutical synthesis and scientific research.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers82 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Related reactions
7 records
Compound notes
Loading…