| CAS Number | 87475-54-5 |
| Catalog Number | AG01CBZR(AGN-PC-0VE0Z5) |
| Chemical Name | 1H-Benzimidazole-2-butanoic acid,5-[bis(2-chloroethyl)amino]-1-methyl-, ethyl ester |
| IUPAC Name | ethyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate |
| InChI | InChI=1S/C18H25Cl2N3O2/c1-3-25-18(24)6-4-5-17-21-15-13-14(7-8-16(15)22(17)2)23(11-9-19)12-10-20/h7-8,13H,3-6,9-12H2,1-2H3 |
| InChI Key | GVLZDNWNOBSNEN-UHFFFAOYSA-N |
| MDL Number | MFCD14636514 |
| Molecular Formula | C18H25Cl2N3O2 |
| Molecular Weight | 386.3160 |
| SMILES | CCOC(=O)CCCc1nc2cc(ccc2n1C)N(CCCl)CCCl |
| Synonyms | 87475-54-5,
Bendamustine Ethyl Ester,
SCHEMBL229510,
ZINC67664925,
5-[bis-(2-Chloroethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester,
CS-O-07339,
5-[bis(2-chloroethyl)amino]-1-methyl-1H-Benzimidazole-2-butanoic acid ethyl ester,
|
| Complexity | 408 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 385.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 386.317g/mol |
| Monoisotopic Mass | 385.132g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 47.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number