| CAS Number | 871335-85-2 |
| Catalog Number | AG00IEDI(AGN-PC-0OKUNG) |
| Chemical Name | 1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-3-methyl- |
| IUPAC Name | 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine |
| InChI | InChI=1S/C6H5ClN4/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H,8,9,10,11) |
| InChI Key | XFDFMJYQFBHDMF-UHFFFAOYSA-N |
| MDL Number | MFCD16249846 |
| Molecular Formula | C6H5ClN4 |
| Molecular Weight | 168.5837 |
| SMILES | CC1=NNC2=NC=NC(Cl)=C21 |
| Synonyms | 4-CHLORO-3-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE,
871335-85-2,
1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-3-methyl-,
AK173887,
SCHEMBL1128551,
XFDFMJYQFBHDMF-UHFFFAOYSA-N,
MFCD16249846,
ZINC82401686,
DS-8531,
FCH1180298,
SB16098,
KS-0000061F,
AX8271219,
CS-0050926,
4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine,
|
| Complexity | 154 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.584g/mol |
| Monoisotopic Mass | 168.02g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number