1-Boc-1,2,3,6-tetrahydropyridine-4-carboxylicAcid - ≥97% , CAS No.70684-84-3

CAS: 70684-84-3 Cat. No.: B357206 Molecular Weight: 227.26 EC Number: 844-517-7

GRADE & PURITY ≥97%

Synonyms

AMY32013 | EN300-97515 | 1-boc-4-carboxy-3,4-didehydropiperidine | AB91329 | 1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid, AldrichCPR | 1-[(tert-butoxy)carbonyl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid | 1-[(2-methylpropan-2-y

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AMY32013 | EN300-97515 | 1-boc-4-carboxy-3, 4-didehydropiperidine | AB91329 | 1-(tert-Butoxycarbonyl)-1, 2, 3, 6-tetrahydropyridine-4-carboxylic acid, AldrichCPR | 1-[(tert-butoxy)carbonyl]-1, 2, 3, 6-tetrahydropyridine-4-carboxylic acid | 1-[(2-methylpropan-2-y

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504768644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768644
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(=CC1)C(=O)O
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
• InChIKey: XMOGRJIQFWJZDG-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4H,5-7H2,1-3H3,(H,13,14)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(=CC1)C(=O)O
• Molecular Weight: 227.26
• Reaxy-Rn: 5031858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5031858&ln=

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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydropyridine - Carbamic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Melt Point(°C): 150-160° C
• Molecular Weight: 227.260 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 227.116 Da
• Monoisotopic Mass: 227.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 327.000
• 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