2-Hydroxy-3-isopropylbenzoic acid - ≥98% , CAS No.7053-88-5

CAS: 7053-88-5 Cat. No.: H472596 Peso molecular: 180.20 Número EC: 625-384-2

GRADE & PURITY ≥98%

Synonyms

A836914 | AKOS009157969 | BDBM50409546 | DTXSID30220799 | 2-Hydroxy-3-isopropylbenzoic acid, 98% | BRN 2096618 | 2-Hydroxy-3-(1-methylethyl)benzoesaure | 2-hydroxy-3-propan-2-ylbenzoic acid | BS-48172 | SCHEMBL39140 | Salicylic acid, 3-isopropyl- | InChI=

Storage

Room temperature

Descripción general

2-Hydroxy-3-isopropylbenzoic acid is an analog of general anesthetic compound, propofol (2,6-diisopropylphenol). It was investigated for general anesthetic activity in Xenopus laevis tadpoles and for the ability to produce enhancement of submaximal GABA responses.

2-Hydroxy-3-isopropylbenzoic acid is an analog of general anesthetic compound, propofol (2,6-diisopropylphenol). It was investigated for general anesthetic activity inXenopus laevistadpoles and for the ability to produce enhancement of submaximal GABA responses.2-Hydroxy-3-isopropylbenzoic acid may be used in the preparation of 3-isopropylgentisic acid.

Application：

2-Hydroxy-3-isopropylbenzoic acid may be used in the preparation of 3-isopropylgentisic acid.

Specifications

Sinónimos

A836914 | AKOS009157969 | BDBM50409546 | DTXSID30220799 | 2-Hydroxy-3-isopropylbenzoic acid, 98% | BRN 2096618 | 2-Hydroxy-3-(1-methylethyl)benzoesaure | 2-hydroxy-3-propan-2-ylbenzoic acid | BS-48172 | SCHEMBL39140 | Salicylic acid, 3-isopropyl- | InChI=

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188613
• Sonrisas canónicas: CC(C)C1=C(C(=CC=C1)C(=O)O)O
• IUPAC Name: 2-hydroxy-3-propan-2-ylbenzoic acid
• InChIKey: XGAYQDWZIPRBPF-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)
• Isómeros SMILES: CC(C)C1=C(C(=CC=C1)C(=O)O)O
• Peso molecular: 180.20
• Reaxy-Rn: 2096618
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2096618&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Phenylpropanes Cumenes Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Cumene - Phenylpropane - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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

Objetivos asociados (humanos)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

Discover Target: MMP8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

Discover Target: MMP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Xenopus laevis (337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Punto de fusión (°C): 73-75℃ (lit.)
• Peso molecular: 180.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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