Cilostazol-d11 - ≥97%,≥98 atom% D , CAS No.1073608-02-2

CAS: 1073608-02-2 Cat. No.: C1267679 Molecular Weight: 380.52 PubChem CID: 45038681

GRADE & PURITY ≥97%,≥98 atom% D

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%, ≥98 atom% D

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%, ≥98 atom% D

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
• IUPAC Name: 6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
• InChIKey: RRGUKTPIGVIEKM-SAGHCWGKSA-N
• INCHI: 1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/i1D2,2D2,3D2,6D2,7D2,16D
• Isomeric SMILES: [2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4)([2H])[2H])([2H])[2H])[2H]
• PubChem CID: 45038681
• Molecular Weight: 380.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Alkyl aryl ethers Benzenoids Tetrazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Tetrahydroquinoline - Alkyl aryl ether - Benzenoid - Azole - Heteroaromatic compound - Tetrazole - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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: 380.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 380.286 Da
• Monoisotopic Mass: 380.286 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 485.000
• Isotope Atom Count: 11
• 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