3,7-dihydroxy-2-naphthoic acid - ≥95%(HPLC) , CAS No.83511-07-3

CAS: 83511-07-3 Cat. No.: D134747 Fórmula: C₁₁H₈O₄ Peso molecular: 204.18 Beilstein Registry Number: 10(3)1936 Número CE: 628-097-0

GRAU & PUREZA ≥95%(HPLC)

Synonyms

SCHEMBL124773 | BDBM50379183 | AC-10857 | SR-01000883718-1 | DS-18250 | FT-0641906 | 3,7-Dihydroxy-2-naphthoic acid, 95% | MFCD00010253 | 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID | BP-12429 | AKOS015856275 | A840595 | DTXSID30352988 | H10875 | Z15089162

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Visão geral

It served as a substrate for the enzyme NcsB1 (an O-methyltransferase involved in the biosynthesis of the enediyne antitumor antibiotic neocarzinostatin) in the NcsB1-catalyzed O-methylation of 2,7-dihydroxy-5-methyl-1-naphthoic acid.
It was used in the synthesis of 3-hydroxy-7-methoxy-2-naphthoic acid.

Especificações

Sinónimos

SCHEMBL124773 | BDBM50379183 | AC-10857 | SR-01000883718-1 | DS-18250 | FT-0641906 | 3,7-Dihydroxy-2-naphthoic acid, 95% | MFCD00010253 | 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID | BP-12429 | AKOS015856275 | A840595 | DTXSID30352988 | H10875 | Z15089162

Especificações e pureza

≥95%(HPLC)

Condições de armazenamento de armazenamento

Room temperature,Argon charged,Desiccated

Enviado em

Normal

Pureza

≥95%(HPLC)

Nomes e identificadores

Pubchem Sid

504760050

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760050

Sorrisos canónicos

C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)O

IUPAC Name

3,7-dihydroxynaphthalene-2-carboxylic acid

InChIKey

QMWOUSYSNFCKAZ-UHFFFAOYSA-N

INCHI

1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)

SMILES isoméricas

C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)O

WGK Alemanha

3

Peso molecular

204.18

Beilstein

10(3)1936

Reaxy-Rn

3288005

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3288005&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Naphthols and derivatives Salicylic acid and derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - 2-naphthol - Salicylic acid or derivatives - Hydroxybenzoic acid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused 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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 204.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.042 Da
• Monoisotopic Mass: 204.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• 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