Basic information
- CAS
5444-57-5- Standard SMILES
Cn1ncc2c(Nc3ccc([N+](=O)[O-])cc3)nc(Cl)nc21- InChIKey
SVEBVCQIJLEARU-UHFFFAOYSA-N- Molecular formula
- C12H9ClN6O2
- Average molar mass
- 304.69 g/mol
- Monoisotopic mass
- 304.0475512
Names & identifiers
- Preferred name
- 6-Chloro-1-methyl-n-(4-nitrophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
- IUPAC
- 6-chloro-1-methyl-N-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
- English name
- 3-chloro-9-methyl-N-(4-nitrophenyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona- 1,3,5,7-tetraen-5-amine
- Molecular formula
- C12H9ClN6O2
- Molecular weight
- 304.69
Names & synonyms
5444-57-56-chloro-1-methyl-n-(4-nitrophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amineMLS000737853NSC191231H-pyrazolo[3,4-d]pyrimidin-4-amine,6-chloro-1-methyl-n-(4-nitrophenyl)-CHEMBL1381669DTXSID20969584HMS2885G146-chloro-1-methyl-N-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amineNSC-19123SMR000528190DS-003011
Show more names
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 6-chloro-1-methyl-N-(4-nitrophenyl)-3-chloro-9-methyl-N-(4-nitrophenyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona- 1,3,5,7-tetraen-5-amine
Database identifiers
- CAS
5444-57-5- PubChem CID
- 227516
- DTXSID
DTXSID20969584- ChEMBL
CHEMBL1381669
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 386
Physicochemical properties
- Boiling point
- 497.4 · 497.4±45.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 1.59 · 1.59±0.10(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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