| CAS Number | 91331-36-1 |
| Catalog Number | AG00IGLF(AGN-PC-0OMMRF) |
| Chemical Name | 1H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-2-phenyl- |
| IUPAC Name | 4-chloro-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine |
| InChI | InChI=1S/C12H8ClN3/c13-10-9-6-7-14-12(9)16-11(15-10)8-4-2-1-3-5-8/h1-7H,(H,14,15,16) |
| InChI Key | WDUMEENSRJYWBA-UHFFFAOYSA-N |
| MDL Number | MFCD09746281 |
| Molecular Formula | C12H8ClN3 |
| Molecular Weight | 229.6650 |
| SMILES | ClC1=C2C(NC=C2)=NC(C3=CC=CC=C3)=N1 |
| Synonyms | 4-Chloro-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine,
91331-36-1,
SCHEMBL2231632,
DTXSID30631109,
MFCD09746281,
ZINC59870586,
AKOS027339380,
AS-42526,
FT-0705993,
|
| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.667g/mol |
| Monoisotopic Mass | 229.041g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number