Cas no 80547-65-5 (Benzoic acid, 3-hydroxy-4-methoxy-5-nitro-)

Benzoic acid, 3-hydroxy-4-methoxy-5-nitro- structure
80547-65-5 structure
Product Name:Benzoic acid, 3-hydroxy-4-methoxy-5-nitro-
CAS No:80547-65-5
MF:C8H7NO6
MW:213.144282579422
CID:705450
PubChem ID:12928012
Update Time:2024-02-04

Benzoic acid, 3-hydroxy-4-methoxy-5-nitro- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 3-hydroxy-4-methoxy-5-nitro-
    • 3-hydroxy-4-methoxy-5-nitrobenzoic acid
    • 3-Hydroxy-4-methoxy-5-nitrobenzoic acid (ACI)
    • CHEMBL90106
    • DTXSID30513193
    • 80547-65-5
    • BDBM50405322
    • Inchi： 1S/C8H7NO6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
    • InChI Key： YJNZVXWSDLXUFD-UHFFFAOYSA-N
    • SMILES： O=C(C1C=C([N+](=O)[O-])C(OC)=C(O)C=1)O

Computed Properties

  • Exact Mass: 213.02733694g/mol
  • Monoisotopic Mass: 213.02733694g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 262
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.9
  • Topological Polar Surface Area: 113?2

Benzoic acid, 3-hydroxy-4-methoxy-5-nitro- Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water ;  3 h, 40 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ;  acidified
Reference
New, Highly Active Nonbenzoquinone Geldanamycin Derivatives by Using Mutasynthesis
Eichner, Simone; et al, ChemBioChem, 2009, 10(11), 1801-1805

Production Method 2

Reaction Conditions
1.1 Solvents: Pyridine ;  3 h, rt; overnight, rt
1.2 Reagents: Sodium bicarbonate Solvents: Water ;  pH 8, rt
1.3 Reagents: Hydrochloric acid Solvents: Water ;  pH 4
2.1 Reagents: Potassium carbonate Solvents: Acetone ;  reflux; cooled
3.1 Reagents: Sodium methoxide Solvents: Methanol ,  Water ;  3 h, rt
3.2 Reagents: Sulfuric acid Solvents: Water
3.3 Reagents: Sodium bicarbonate ;  neutralized
4.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water ;  3 h, 40 °C
4.2 Reagents: Hydrochloric acid Solvents: Water ;  acidified
Reference
New, Highly Active Nonbenzoquinone Geldanamycin Derivatives by Using Mutasynthesis
Eichner, Simone; et al, ChemBioChem, 2009, 10(11), 1801-1805

Production Method 3

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Methanol ;  48 h, reflux; cooled
2.1 Solvents: Pyridine ;  3 h, rt; overnight, rt
2.2 Reagents: Sodium bicarbonate Solvents: Water ;  pH 8, rt
2.3 Reagents: Hydrochloric acid Solvents: Water ;  pH 4
3.1 Reagents: Potassium carbonate Solvents: Acetone ;  reflux; cooled
4.1 Reagents: Sodium methoxide Solvents: Methanol ,  Water ;  3 h, rt
4.2 Reagents: Sulfuric acid Solvents: Water
4.3 Reagents: Sodium bicarbonate ;  neutralized
5.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water ;  3 h, 40 °C
5.2 Reagents: Hydrochloric acid Solvents: Water ;  acidified
Reference
New, Highly Active Nonbenzoquinone Geldanamycin Derivatives by Using Mutasynthesis
Eichner, Simone; et al, ChemBioChem, 2009, 10(11), 1801-1805

Production Method 4

Reaction Conditions
1.1 Reagents: Sodium methoxide Solvents: Methanol ,  Water ;  3 h, rt
1.2 Reagents: Sulfuric acid Solvents: Water
1.3 Reagents: Sodium bicarbonate ;  neutralized
2.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water ;  3 h, 40 °C
2.2 Reagents: Hydrochloric acid Solvents: Water ;  acidified
Reference
New, Highly Active Nonbenzoquinone Geldanamycin Derivatives by Using Mutasynthesis
Eichner, Simone; et al, ChemBioChem, 2009, 10(11), 1801-1805

Production Method 5

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Acetone ;  reflux; cooled
2.1 Reagents: Sodium methoxide Solvents: Methanol ,  Water ;  3 h, rt
2.2 Reagents: Sulfuric acid Solvents: Water
2.3 Reagents: Sodium bicarbonate ;  neutralized
3.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water ;  3 h, 40 °C
3.2 Reagents: Hydrochloric acid Solvents: Water ;  acidified
Reference
New, Highly Active Nonbenzoquinone Geldanamycin Derivatives by Using Mutasynthesis
Eichner, Simone; et al, ChemBioChem, 2009, 10(11), 1801-1805

Production Method 6

Reaction Conditions
1.1 Reagents: Boron tribromide Solvents: Dichloromethane ;  -78 °C; -78 °C → rt; 48 h, rt
1.2 Reagents: Water ;  cooled
1.3 Reagents: Hydrochloric acid Solvents: Water ;  acidified
2.1 Reagents: Sulfuric acid Solvents: Methanol ;  48 h, reflux; cooled
3.1 Solvents: Pyridine ;  3 h, rt; overnight, rt
3.2 Reagents: Sodium bicarbonate Solvents: Water ;  pH 8, rt
3.3 Reagents: Hydrochloric acid Solvents: Water ;  pH 4
4.1 Reagents: Potassium carbonate Solvents: Acetone ;  reflux; cooled
5.1 Reagents: Sodium methoxide Solvents: Methanol ,  Water ;  3 h, rt
5.2 Reagents: Sulfuric acid Solvents: Water
5.3 Reagents: Sodium bicarbonate ;  neutralized
6.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water ;  3 h, 40 °C
6.2 Reagents: Hydrochloric acid Solvents: Water ;  acidified
Reference
New, Highly Active Nonbenzoquinone Geldanamycin Derivatives by Using Mutasynthesis
Eichner, Simone; et al, ChemBioChem, 2009, 10(11), 1801-1805

Benzoic acid, 3-hydroxy-4-methoxy-5-nitro- Raw materials

Benzoic acid, 3-hydroxy-4-methoxy-5-nitro- Preparation Products

Benzoic acid, 3-hydroxy-4-methoxy-5-nitro- Related Literature

80547-65-5 (Benzoic acid, 3-hydroxy-4-methoxy-5-nitro-) Related Products

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