Basic information
- CAS
531-35-1- Standard SMILES
CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C- InChIKey
QCHFTSOMWOSFHM-WCBMZHEXSA-N- Molecular formula
- C11H16N2O2
- Average molar mass
- 208.26 g/mol
- Monoisotopic mass
- 208.12117775
Overview
(+)-isopilocarpine is an isopilocarpine. It is an enantiomer of a (-)-isopilocarpine.
Names & identifiers
- Preferred name
- (+)-Isopilocarpine
- IUPAC
- (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
- English name
- beta-pilocarpine
- Molecular formula
- C11H16N2O2
- Molecular weight
- 208.26
Names & synonyms
(+)-Isopilocarpineisopilocarpine3-Isopilocarpine531-35-1J9UV7D2OI9CHEBI:39458DTXSID701316166(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one(3R,4R)-3-ETHYL-4-((1-METHYL-1H-IMIDAZOL-5-YL)METHYL)DIHYDROFURAN-2(3H)-ONERefChem:905468CHEBI:39459DTXCID901746030
Show more names
β-PilocarpinePilocarpine imp APilocarpine impurity AIsopilocarpine Impurity-APilocarpine Impurity 1 MonomerSpinosad Impurity 1(Spinosyn A)
208-506-5beta-Pilocarpine(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-oneCHEMBL91776UNII-J9UV7D2OI9EINECS 208-506-5Pilocarpine Hydrochloride EP Impurity ASpectrum_001285
Database identifiers
- CAS
531-35-1- PubChem CID
- 91468
- DTXSID
DTXSID701316166
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 431.8 · 431.8±18.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 7.02 · 7.02±0.10(Predicted)
- InChI
- InChI=1S/C11H16N2O2/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/t8-,10+/m0/s1
- InChIKey
- QCHFTSOMWOSFHM-WCBMZHEXSA-N
- SMILES
- O1C[C@H](CC2N(C)C=NC=2)[C@@H](CC)C1=O
- FDA UNII
- 9 UV7D2OI9 · J9UV7D2OI9
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents causing contraction of the pupil of the eye. Some sources use the term miotics only for the parasympathomimetics but any drug used to induce miosis is included here.
Drugs that bind to and activate muscarinic cholinergic receptors (RECEPTORS, MUSCARINIC). Muscarinic agonists are most commonly used when it is desirable to increase smooth muscle tone, especially in the GI tract, urinary bladder and the eye. They may also be used to reduce heart rate.
Applications
UsesAn isomeric degradation product of Pilocarpine (P441500) with significantly lower binding affinity to muscarinic cholinergic receptors (～0.1 that of Pilocarpine).
Suppliers15 total
天津始加生物医药科技有限公司15022261580 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
Related reactions
1 records
Compound notes
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