4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid hydrochloride - ≥95% , CAS No.116118-99-1

CAS: 116118-99-1 Cat. No.: T189859 Molecular Weight: 219.69 EC Number: 153-886-7 PubChem CID: 68643989

GRADE & PURITY ≥95%

Synonyms

MFCD20489124 | 4,5,6,7-Tetrahydro-thieno[3,2-c]pyridine-2-carboxylic acid hydrochloride | 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid hydrochloride | 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate hydrochloride | 4,5,6,7-Tetrahydrothi

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD20489124 | 4, 5, 6, 7-Tetrahydro-thieno[3, 2-c]pyridine-2-carboxylic acid hydrochloride | 4, 5, 6, 7-Tetrahydrothieno[3, 2-c]pyridine-2-carboxylic acid hydrochloride | 4, 5, 6, 7-tetrahydrothieno[3, 2-c]pyridine-2-carboxylate hydrochloride | 4, 5, 6, 7-Tetrahydrothi

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCC2=C1SC(=C2)C(=O)O.Cl
• IUPAC Name: 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid;hydrochloride
• InChIKey: MWZDFPMMKQJYFB-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2S.ClH/c10-8(11)7-3-5-4-9-2-1-6(5)12-7;/h3,9H,1-2,4H2,(H,10,11);1H
• Isomeric SMILES: C1CNCC2=C1SC(=C2)C(=O)O.Cl
• PubChem CID: 68643989
• Molecular Weight: 219.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Thiophene carboxylic acids 2,3,5-trisubstituted thiophenes Aralkylamines Pyridines and derivatives Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Aralkylamine - Pyridine - Thiophene - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Hydrochloride - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

• Molecular Weight: 219.690 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 219.012 Da
• Monoisotopic Mass: 219.012 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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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