Inflachromene - ≥99% , CAS No.908568-01-4

CAS: 908568-01-4 Cat. No.: I1013456 分子式: C₂₁H₁₉N₃O₄ 分子量: 377.39 PubChem CID: 49857340

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

仕様と純度

≥99%

保管条件

Store at 2-8°C,Protected from light,Desiccated

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

カノニカル・スマイル

CC1(C2=CCN3C(=O)N(C(=O)N3C2C4=C(O1)C=C(C=C4)O)C5=CC=CC=C5)C

IUPAC Name

5-hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

InChIKey

VVOXDJYPDCSQMI-UHFFFAOYSA-N

INCHI

1S/C21H19N3O4/c1-21(2)16-10-11-22-19(26)23(13-6-4-3-5-7-13)20(27)24(22)18(16)15-9-8-14(25)12-17(15)28-21/h3-10,12,18,25H,11H2,1-2H3

異性体SMILES

CC1(C2=CCN3C(=O)N(C(=O)N3C2C4=C(O1)C=C(C=C4)O)C5=CC=CC=C5)C

PubChem CID

49857340

分子量

377.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Phenyl-1,2,4-triazoles Urazoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Phenyl-1,2,4-triazole - Phenyltriazole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Urazole - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• 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

化学的性質と物理的性質

• 分子量: 377.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 377.138 Da
• Monoisotopic Mass: 377.138 Da
• Topological Polar Surface Area: 73.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 714.000
• 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