Diethyl 1,4-Dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate - ≥98%(HPLC) , CAS No.1149-23-1

CAS: 1149-23-1 Cat. No.: D154599 Molecular Weight: 253.3 Beilstein Registry Number: 22(5)4,81 EC Number: 214-561-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

CCG-207953 | MLS000060889 | Z57393194 | 2,6-Dimethyl-3,5-diethoxycarbonyl-1,4-dihydropyridine | SCHEMBL95164 | Spectrum2_000142 | 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, diethyl ester | Apraclonidinum [INN-Latin] | Maybridge1_005647 | Di

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CCG-207953 | MLS000060889 | Z57393194 | 2, 6-Dimethyl-3, 5-diethoxycarbonyl-1, 4-dihydropyridine | SCHEMBL95164 | Spectrum2_000142 | 3, 5-Pyridinedicarboxylic acid, 1, 4-dihydro-2, 6-dimethyl-, diethyl ester | Apraclonidinum [INN-Latin] | Maybridge1_005647 | Di

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488184610
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184610
• Canonical Smiles: CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C
• IUPAC Name: diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N
• INCHI: 1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C
• WGK Germany: 2
• RTECS: US7970100
• Molecular Weight: 253.3
• Beilstein: 22(5)4,81
• Reaxy-Rn: 210605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=210605&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Secondary amine - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 183 °C
• Molecular Weight: 253.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 253.131 Da
• Monoisotopic Mass: 253.131 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 383.000
• 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

References

1. Chunping Ma, Jiyin He, Yancheng Wu, Junlang Li, Jiayi Chen, Yangfan Zhang, Jinpeng Mo, Haibo Xie, Zhenguo Chi, Yang Li, Yongcan Jin.  (2023)  Multistimuli-responsive fluorescence behaviours of aggregation-induced emission small-molecule and electrospun nanofibre films for acid–base vapour sensing.  LUMINESCENCE,  38  (10): (1720-1728).  [PMID:37462124] [10.1002/bio.4558]

2. Liang Wenfei, Nie Chengming, Du Jun, Han Yaoyao, Zhao Guohui, Yang Fan, Liang Guijie, Wu Kaifeng.  (2023)  Near-infrared photon upconversion and solar synthesis using lead-free nanocrystals.  Nature Photonics,  17  (4): (346-353).  [PMID:] [10.1038/s41566-023-01156-6]

3. Yajun Li, Aoxiang Xu, Jili Zheng, Xianhe Deng, Can Hu, Jun Zhu, Kui Wu.  (2025)  Investigation of the Dissolution Behavior of Diludine in Monosolvents: Solid–Liquid Equilibrium Determination, Model Correlation, and Thermodynamic Analysis.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.5c00370]