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sodium 1-benzyl-4-(methoxycarbonyl)-2,5-dihydro-1h-pyrrol-3-olate - 97%, high purity
Basic Description
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolines
Subclass
Pyrroline carboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyrroline carboxylic acids
Alternative Parents
Phenylmethylamines Benzylamines Aralkylamines Vinylogous acids Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzylamine - Phenylmethylamine - Pyrroline carboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous acid - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic alkali metal salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic sodium salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic zwitterion - Carbonyl group - Organic oxygen compound - Organic salt - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrroline carboxylic acids. These are heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
sodium;1-benzyl-4-methoxycarbonyl-2,5-dihydropyrrol-3-olate
INCHI
InChI=1S/C13H15NO3.Na/c1-17-13(16)11-8-14(9-12(11)15)7-10-5-3-2-4-6-10;/h2-6,15H,7-9H2,1H3;/q;+1/p-1
InChIKey
DANURJFIVGAKHQ-UHFFFAOYSA-M
Smiles
COC(=O)C1=C(CN(C1)CC2=CC=CC=C2)[O-].[Na+]
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
255.240 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
255.087 Da
Monoisotopic Mass
255.087 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
324.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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
2
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