| CAS Number | 1351094-00-2 |
| Catalog Number | AG00HTVV(AGN-PC-0WCYRH) |
| Chemical Name | tert-Butyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate |
| IUPAC Name | tert-butyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate |
| InChI | InChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)7-4-6-8(12)13-5-14-9(6)15-7/h4-5H,1-3H3,(H,13,14,15) |
| InChI Key | ZRISKYMQDIAOHD-UHFFFAOYSA-N |
| MDL Number | MFCD28133903 |
| Molecular Formula | C11H12ClN3O2 |
| Molecular Weight | 253.6849 |
| SMILES | ClC=1C2=C(N=CN1)NC(=C2)C(=O)OC(C)(C)C |
| Synonyms | tert-Butyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate,
1351094-00-2,
SCHEMBL12065780,
ZRISKYMQDIAOHD-UHFFFAOYSA-N,
AKOS027334111,
ZINC221794805,
AX8338322,
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid tert-butyl 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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.686g/mol |
| Monoisotopic Mass | 253.062g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 67.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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