tert-butyl 3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate - ≥95% , CAS No.224779-27-5

CAS: 224779-27-5 Cat. No.: T175800 Molecular Weight: 199.2469 EC Number: 640-896-6 PubChem CID: 17750131

GRADE & PURITY ≥95%

Synonyms

SB23140 | tert-butyl 3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate | AKOS006343253 | 3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester | tert-butyl 3-hydroxy-3,6-dihydropyridine-1(2H)-carboxylate | W-206763 | HYOSCYAMINE SULFATE [W

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SB23140 | tert-butyl 3-hydroxy-1, 2, 3, 6-tetrahydropyridine-1-carboxylate | AKOS006343253 | 3-hydroxy-3, 6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester | tert-butyl 3-hydroxy-3, 6-dihydropyridine-1(2H)-carboxylate | W-206763 | HYOSCYAMINE SULFATE [W

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768599
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768599
• Canonical Smiles: CC(C)(C)OC(=O)N1CC=CC(C1)O
• IUPAC Name: tert-butyl 3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
• InChIKey: NICJOYHYEDFTIX-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-5,8,12H,6-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC=CC(C1)O
• PubChem CID: 17750131
• Molecular Weight: 199.2469

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: Carbamate esters Secondary alcohols Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydropyridine - Carbamic acid ester - Secondary alcohol - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• 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: 199.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.121 Da
• Monoisotopic Mass: 199.121 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1