1-BOC 6-bromo-3,4-dihydro-2H-quinoline - ≥97% , CAS No.1123169-45-8

CAS: 1123169-45-8 Cat. No.: B179457 Molecular Weight: 312.2

GRADE & PURITY ≥97%

Synonyms

AS-39185 | 6-BROMO-3,4-DIHYDRO-2H-QUINOLINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | SB30739 | SY239853 | tert-butyl 6-bromo-1,2,3,4-tetrahydroquinoline-1-carboxylate | t-Butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate | DTXSID90696254 | FT-0755186 | SCH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-39185 | 6-BROMO-3, 4-DIHYDRO-2H-QUINOLINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | SB30739 | SY239853 | tert-butyl 6-bromo-1, 2, 3, 4-tetrahydroquinoline-1-carboxylate | t-Butyl 6-bromo-3, 4-dihydro-2H-quinoline-1-carboxylate | DTXSID90696254 | FT-0755186 | SCH

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC2=C1C=CC(=C2)Br
• IUPAC Name: tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
• InChIKey: HXVKARGTRMNFQU-UHFFFAOYSA-N
• INCHI: 1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,4-5,8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCC2=C1C=CC(=C2)Br
• Molecular Weight: 312.2
• Reaxy-Rn: 21840191
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21840191&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Benzenoids Aryl bromides Carbamate esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Aryl bromide - Aryl halide - Benzenoid - Carbamic acid ester - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 312.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 311.052 Da
• Monoisotopic Mass: 311.052 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 313.000
• 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