| CAS Number | 1393648-54-8 |
| Catalog Number | AG001AVJ(AGN-PC-0WCKOZ) |
| Chemical Name | 7H-Pyrrolo[2,3-d]pyrimidine-7-carboxylic acid, 2-chloro-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 2-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate |
| InChI | InChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)15-5-4-7-6-13-9(12)14-8(7)15/h4-6H,1-3H3 |
| InChI Key | MQYAJRKBAUVWGV-UHFFFAOYSA-N |
| MDL Number | MFCD27987436 |
| Molecular Formula | C11H12ClN3O2 |
| Molecular Weight | 253.6849 |
| SMILES | O=C(N1C=CC2=CN=C(Cl)N=C21)OC(C)(C)C |
| Synonyms | 1393648-54-8,
2-Chloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid 1,1-dimethylethyl ester,
tert-butyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate,
KS-000005RV,
MFCD27987436,
ZINC206634109,
SB14141,
AS-52123,
CS-0048422,
7-Boc-2-chloro-7H-pyrrolo[2,3-d]pyrimidine,
tert-butyl 2-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate,
7H-Pyrrolo[2,3-d]pyrimidine-7-carboxylic acid, 2-chloro-, 1,1-dimethylethyl ester,
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| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.686g/mol |
| Monoisotopic Mass | 253.062g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H317
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Packing Group
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Precautionary statements
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P280
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UN Code
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Certificate of Analysis
Lot Number