Rohitukine - ≥95% , CAS No.71294-60-5

CAS: 71294-60-5 Cat. No.: R941915 PubChem CID: 13422573

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3CCN(CC3O)C

IUPAC Name

5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one

InChIKey

MOCVYVBNJQIVOV-TVQRCGJNSA-N

INCHI

1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1

異性体SMILES

CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C

代替CAS番号

71294-60-5

PubChem CID

13422573

MeSH用語

5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one;rohitukine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Chromones Pyranones and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Aralkylamine - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

化学的性質と物理的性質

• 分子量: 305.320 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 305.126 Da
• Monoisotopic Mass: 305.126 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 479.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 71294-60-5. InChIKey MOCVYVBNJQIVOV-TVQRCGJNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.