2-amino-4-(thiophen-2-yl)-4H-benzo[h]chromene-3-carbonitrile , CAS No.675854-21-4

CAS: 675854-21-4 Cat. No.: A1324504 Peso molecular: 304.37 PubChem CID: 2807476

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CC3=C2OC(=C(C3C4=CC=CS4)C#N)N
• IUPAC Name: 2-amino-4-thiophen-2-yl-4H-benzo[h]chromene-3-carbonitrile
• InChIKey: RLDHRFZYYHWZQU-UHFFFAOYSA-N
• INCHI: 1S/C18H12N2OS/c19-10-14-16(15-6-3-9-22-15)13-8-7-11-4-1-2-5-12(11)17(13)21-18(14)20/h1-9,16H,20H2
• Isómeros SMILES: C1=CC=C2C(=C1)C=CC3=C2OC(=C(C3C4=CC=CS4)C#N)N
• PubChem CID: 2807476
• Peso molecular: 304.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Naphthalenes 1-benzopyrans Pyrans Thiophenes Heteroaromatic compounds Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Benzopyran - Naphthalene - 1-benzopyran - Pyran - Benzenoid - Thiophene - Heteroaromatic compound - Ketene acetal or derivatives - Nitrile - Carbonitrile - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Primary aliphatic amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 304.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 304.067 Da
• Monoisotopic Mass: 304.067 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1