| CAS Number | 790681-55-9 |
| Catalog Number | AG019K1Y |
| Chemical Name | 3-[1-Butyl-5-(pyrrolidine-1-sulfonyl)-1h-benzoimidazol-2-yl]-propionic acid |
| IUPAC Name | 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid |
| InChI | InChI=1S/C18H25N3O4S/c1-2-3-12-21-16-7-6-14(26(24,25)20-10-4-5-11-20)13-15(16)19-17(21)8-9-18(22)23/h6-7,13H,2-5,8-12H2,1H3,(H,22,23) |
| InChI Key | LYDUBWIJJGBWQR-UHFFFAOYSA-N |
| MDL Number | MFCD06358627 |
| Molecular Formula | C18H25N3O4S |
| Molecular Weight | 379.4738 |
| SMILES | CCCCN1C2=C(C=C(S(N3CCCC3)(=O)=O)C=C2)N=C1CCC(O)=O |
| Synonyms | 3-[1-butyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid,
3-[1-Butyl-5-(pyrrolidine-1-sulfonyl)-1H-benzoimidazol-2-yl]-propionic acid,
790681-55-9,
AC1NJ8N7,
AC1Q2WX4,
MLS002248292,
CHEMBL1593376,
CTK6E2399,
HMS3083A13,
ZINC3399076,
AKOS034471099,
MCULE-1146136017,
NE13207,
SMR001315767,
EN300-11005,
AB00728667-01,
Z57033904,
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid,
CID4868364,
3-(1-butyl-5-pyrrolidin-1-ylsulfonyl-benzoimidazol-2-yl)propanoic Acid,
|
| Complexity | 586 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 379.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 379.475g/mol |
| Monoisotopic Mass | 379.157g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number