| CAS Number | 212321-78-3 |
| Catalog Number | AG00C2UE(AGN-PC-0WH326) |
| Chemical Name | Desethyl Dabigatran Etexilate |
| IUPAC Name | 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid |
| InChI | InChI=1S/C32H37N7O5/c1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27/h6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43) |
| InChI Key | UGEWTLXHMYKLCO-UHFFFAOYSA-N |
| MDL Number | MFCD21363574 |
| Molecular Formula | C32H37N7O5 |
| Molecular Weight | 599.6801 |
| SMILES | N=C(C1C=CC(NCC2N(C)C3C(=CC(=CC=3)C(=O)N(CCC(=O)O)C3C=CC=CN=3)N=2)=CC=1)NC(=O)OCCCCCC |
| UNII | 441X78E2Z0 |
| Synonyms | BIBR-1087SE,
212321-78-3,
UNII-441X78E2Z0,
441X78E2Z0,
Desethyldabigatran Etexilate,
BIBR 1087,
BIBR-1087,
BCP23658,
Dabigatran etexilate mesilate impurity ZA,
Q27258694,
BIBR 1087 SE (Synonyms: Desethyl Dabigatran Etexilate),
Desethyl Dabigatran Etexilate; Desethyl Pradaxa pound>>BIBR 1087 SE pound>>BIBR-1087SE,
3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid,
beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-,
Desethyl Dabigatran Etexilate,
|
| Complexity | 959 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 599.285617g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 599.7g/mol |
| Monoisotopic Mass | 599.285617g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 163Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number