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[ CAS No. 16533-45-2 ] {[proInfo.proName]}

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Chemical Structure| 16533-45-2
Chemical Structure| 16533-45-2
Structure of 16533-45-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16533-45-2 ]

CAS No. :16533-45-2 MDL No. :MFCD01365751
Formula : C10H9NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :SZAOZGFHEAVFMM-UHFFFAOYSA-N
M.W : 239.18 Pubchem ID :12018928
Synonyms :

Calculated chemistry of [ 16533-45-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.31
TPSA : 109.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : 0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.65 mg/ml ; 0.0069 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.108 mg/ml ; 0.000454 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.64
Solubility : 5.48 mg/ml ; 0.0229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 16533-45-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16533-45-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 16533-45-2 ]
  • Downstream synthetic route of [ 16533-45-2 ]

[ 16533-45-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 16533-45-2 ]
  • [ 521-31-3 ]
Reference: [1] Chemische Berichte, 1913, vol. 46, p. 1170
  • 2
  • [ 16533-45-2 ]
  • [ 603-81-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 2, p. 814 - 819
  • 3
  • [ 603-11-2 ]
  • [ 16533-45-2 ]
YieldReaction ConditionsOperation in experiment
74% With potassium carbonate In ethanol; sulfuric acid REFERENCE EXAMPLE 66
Ethyl 2-carboxy-3-nitrobenzoate
A solution of 3-nitrophthalic acid (35 g) in ethanol (300 ml) containing conc. sulfuric acid (20 ml) was heated for 24 hours under reflux.
The solvent was distilled off, and the residue was poured into ice-water (700 ml), which was extracted with ethyl acetate.
The organic layer was washed with water, which was extracted with an aqueous solution of potassium carbonate.
The aqueous layer was made acidic with hydrochloric acid, followed by extraction with methylene chloride.
The organic layer was washed with water and dried.
The solvent was distilled off to give a solid product (29 g, 74percent), which was used in the subsequent reaction without purification.
1 H-NMR(90MHz,CDCl3) δ: 1.43(3H,t), 4.47(2H,q), 7.70(1H,t), 8.40(2H,d), 9.87(1H,br s).
IR(Nujol)cm-1: 1725, 1535, 1350, 1300, 1270.
Reference: [1] Patent: US5128356, 1992, A,
[2] Patent: US5196444, 1993, A,
  • 4
  • [ 88-99-3 ]
  • [ 16533-45-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1871, vol. 160, p. 64
[2] Justus Liebigs Annalen der Chemie, 1881, vol. 208, p. 230
[3] Justus Liebigs Annalen der Chemie, 1881, vol. 208, p. 230
  • 5
  • [ 64-17-5 ]
  • [ 603-11-2 ]
  • [ 16533-45-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1871, vol. 160, p. 64
[2] Justus Liebigs Annalen der Chemie, 1881, vol. 208, p. 230
  • 6
  • [ 64-17-5 ]
  • [ 603-11-2 ]
  • [ 62351-79-5 ]
  • [ 16533-45-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1881, vol. 208, p. 230
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