| CAS Number | 875515-78-9 |
| Catalog Number | AG00IEOF(AGN-PC-0WAA6L) |
| Chemical Name | 4-Chloro-1-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid |
| IUPAC Name | 4-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid |
| InChI | InChI=1S/C8H6ClN3O2/c1-12-5(8(13)14)2-4-6(9)10-3-11-7(4)12/h2-3H,1H3,(H,13,14) |
| InChI Key | UDABJXOSWSKLJR-UHFFFAOYSA-N |
| MDL Number | MFCD18250576 |
| Molecular Formula | C8H6ClN3O2 |
| Molecular Weight | 211.6051 |
| SMILES | O=C(C1=CC2=C(Cl)N=CN=C2N1C)O |
| Synonyms | 4-CHLORO-7-METHYL-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID,
875515-78-9,
SCHEMBL13167052,
KS-000003JG,
MFCD18250576,
ZINC95627664,
AB73261,
FCH1364726,
AK170672,
AS-51256,
OR317015,
AX8310865,
ST1191210,
CS-0050891,
4-Chloro-7-methyl-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid,
4-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid,
4-CHLORO-1-METHYL-7H-PYRROLO[2,3-D]PYRIMIDINE-2-CARBOXYLIC ACID,
|
| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.605g/mol |
| Monoisotopic Mass | 211.015g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
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