≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504763865 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504763865 |
| Canonical Smiles | C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].[Ca+2] |
| IUPAC Name | calcium;(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate |
| InChIKey | PMRVFZXOCRHXFE-FMEJWYFOSA-L |
| INCHI | 1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1 |
| Isomeric SMILES | C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].[Ca+2] |
| WGK Germany | 3 |
| Molecular Weight | 668.88 |
| Reaxy-Rn | 25841898 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25841898&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Isoindolines Isoindoles N-acylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | 3-phenylpropanoic-acid - Isoindole or derivatives - Isoindole - Isoindoline - N-acylpyrrolidine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Carboxylic acid salt - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic calcium salt - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2308069 | Certificate of Analysis | Sep 12, 2023 | M129573 |
| I2308070 | Certificate of Analysis | Sep 12, 2023 | M129573 |
| I2308071 | Certificate of Analysis | Sep 12, 2023 | M129573 |
| I2308559 | Certificate of Analysis | Sep 12, 2023 | M129573 |
| I2308560 | Certificate of Analysis | Sep 12, 2023 | M129573 |
| G1529049 | Certificate of Analysis | Feb 06, 2023 | M129573 |
| Solubility | DMSO <1 mg/mL ;Water <1 mg/mL ;Ethanol 2 mg/mL ., DMSO <1 mg/mL ;Water <1 mg/mL ;Ethanol 2 mg/mL . |
|---|---|
| Sensitivity | Moisture Sensitive |
| Specific Rotation[α] | 5.5° (C=1,MeOH) |
| Melt Point(°C) | 185 °C |
| Molecular Weight | 668.900 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 668.314 Da |
| Monoisotopic Mass | 668.314 Da |
| Topological Polar Surface Area | 121.000 Ų |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Complexity | 411.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 6 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
