7-bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid - ≥95% , CAS No.37509-14-1

CAS: 37509-14-1 Cat. No.: B338099 Molecular Weight: 306.159 EC Number: 987-995-3

GRADE & PURITY ≥95%

Synonyms

7-Bromo-1,2,3,4-tetrahydro-acridine-9-carboxylic acid | 7-bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid | ChemDiv3_002051 | DTXSID00351807 | SR-01000453025 | SR-01000453025-1 | Z56956052 | 7-Bromo-1,2,3,4-tetrahydro-acridine-9-carboxylicacid | 7-brom

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7-Bromo-1, 2, 3, 4-tetrahydro-acridine-9-carboxylic acid | 7-bromo-1, 2, 3, 4-tetrahydroacridine-9-carboxylic acid | ChemDiv3_002051 | DTXSID00351807 | SR-01000453025 | SR-01000453025-1 | Z56956052 | 7-Bromo-1, 2, 3, 4-tetrahydro-acridine-9-carboxylicacid | 7-brom

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC2=NC3=C(C=C(C=C3)Br)C(=C2C1)C(=O)O
• IUPAC Name: 7-bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• InChIKey: INXRKMNRRUIKBF-UHFFFAOYSA-N
• INCHI: 1S/C14H12BrNO2/c15-8-5-6-12-10(7-8)13(14(17)18)9-3-1-2-4-11(9)16-12/h5-7H,1-4H2,(H,17,18)
• Isomeric SMILES: C1CCC2=NC3=C(C=C(C=C3)Br)C(=C2C1)C(=O)O
• Molecular Weight: 306.159
• Reaxy-Rn: 226550
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=226550&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Acridines
• Alternative Parents: Quinoline carboxylic acids Haloquinolines Pyridinecarboxylic acids Benzenoids Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridine - Quinoline-4-carboxylic acid - Haloquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
• 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: 306.150 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 305.005 Da
• Monoisotopic Mass: 305.005 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 336.000
• 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