Metabolite Pilocarpic acid
- Name
- Pilocarpic acid
- Description
- Not Available
- Structure
Structure for Pilocarpic acid
- Synonyms
- (2S,3R)-2-ETHYL-3-(HYDROXYMETHYL)-4-(1-METHYL-1H-IMIDAZOL-5-YL)BUTANOIC ACID / 1,2-SECOPILOCARPIN-2-OIC ACID / 1H-IMIDAZOLE-5-BUTANOIC ACID, .ALPHA.-ETHYL-.BETA.-(HYDROXYMETHYL)-1-METHYL-, (.ALPHA.S,.BETA.R)- / 1H-IMIDAZOLE-5-BUTANOIC ACID, .ALPHA.-ETHYL-.BETA.-(HYDROXYMETHYL)-1-METHYL-, (S-(R*,S*))-
- UNII
- 978XN1E1ZN
- CAS number
- 28406-15-7
- Weight
- Average: 226.276
Monoisotopic: 226.131742448 - Chemical Formula
- C11H18N2O3
- InChI Key
- WJRPDGADPABWOY-WPRPVWTQSA-N
- InChI
- InChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1
- IUPAC Name
- (2S,3R)-2-ethyl-4-hydroxy-3-[(1-methyl-1H-imidazol-5-yl)methyl]butanoic acid
- SMILES
- CC[C@@H]([C@H](CO)CC1=CN=CN1C)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 158453
- ZINC
- ZINC000031501043
- Predicted Properties
Property Value Source logP -0.49 Chemaxon pKa (Strongest Acidic) 4.31 Chemaxon pKa (Strongest Basic) 6.37 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.35 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 60.03 m3·mol-1 Chemaxon Polarizability 23.87 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon