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ethyl 1,2,3,4-tetrahydropyridine-5-carboxylate - 97%, high purity , CAS No.3335-05-5
Basic Description
Synonyms
SY323306 | ethyl 1,4,5,6-tetrahydroni-cotinate | 1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester | NSC93736 | NSC-93736 | SCHEMBL2640643 | DTXSID40294042 | 3-Pyridinecarboxylic acid, 1,4,5,6-tetrahydro-, ethyl ester | ethyl 1,2,3,4-tetrahydropyr
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Hydropyridines
Intermediate Tree Nodes
Not available
Direct Parent
Tetrahydropyridines
Alternative Parents
Vinylogous amides Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Dialkylamines Azacyclic compounds Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Tetrahydropyridine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Monocarboxylic acid or derivatives - Secondary amine - Allylamine - Azacycle - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
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
ethyl 1,2,3,4-tetrahydropyridine-5-carboxylate
INCHI
InChI=1S/C8H13NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h6,9H,2-5H2,1H3
InChIKey
DYPMGDXWHGOTNI-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=CNCCC1
Isomeric SMILES
CCOC(=O)C1=CNCCC1
Alternate CAS
3335-05-5
PubChem CID
261490
NSC Number
93736
Molecular Weight
155.19
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
155.190 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
155.095 Da
Monoisotopic Mass
155.095 Da
Topological Polar Surface Area
38.300 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
175.000
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
1
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