(4aS,9aR)-4,4a,9,9a-tetrahydro-Indeno[2,1-b]-1,4-oxazin-3(2H)-one - ≥98% , CAS No.913718-34-0

CAS: 913718-34-0 Cat. No.: A1258101 Molecular Weight: 189.21 PubChem CID: 15734028

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2C(C3=CC=CC=C31)NC(=O)CO2
• IUPAC Name: (4aS,9aR)-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one
• InChIKey: ZDUMYQFOYOWXRR-KOLCDFICSA-N
• INCHI: 1S/C11H11NO2/c13-10-6-14-9-5-7-3-1-2-4-8(7)11(9)12-10/h1-4,9,11H,5-6H2,(H,12,13)/t9-,11+/m1/s1
• Isomeric SMILES: C1[C@@H]2[C@H](C3=CC=CC=C31)NC(=O)CO2
• PubChem CID: 15734028
• Molecular Weight: 189.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Morpholines Secondary carboxylic acid amides Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indane - Morpholine - Oxazinane - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene 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: 189.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 189.079 Da
• Monoisotopic Mass: 189.079 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 254.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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