| CAS Number | 28958-85-2 |
| Catalog Number | AG002UZ4(AGN-PC-0R4OLR) |
| Chemical Name | Isopilocarpine hydrochloride |
| EC Number | 249-338-2 |
| IUPAC Name | (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride |
| InChI | InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10+;/m0./s1 |
| InChI Key | RNAICSBVACLLGM-KXNXZCPBSA-N |
| MDL Number | MFCD27967088 |
| Molecular Formula | C11H17ClN2O2 |
| Molecular Weight | 244.7179 |
| SMILES | C([C@@H]1[C@@H](CC)C(=O)OC1)C=2N(C)C=NC2.Cl |
| UNII | 5NX545O53Z |
| Synonyms | Isopilocarpine hydrochloride,
UNII-5NX545O53Z,
5NX545O53Z,
28958-85-2,
beta-Pilocarpine HCl,
SCHEMBL725541,
EINECS 249-338-2,
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride,
(3R,4R)-3-Ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one Hydrochloride (Isopilocarpine Hydrochloride),
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, monohydrochloride, (3R,4R)- (9CI),
Pilocarpine hydrochloride,
Isopilocarpine, hydrochloride,
beta-Pilocarpine hydrochloride,
CID10285971,
|
| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.719g/mol |
| Monoisotopic Mass | 244.098g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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