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[ CAS No. 39608-47-4 ] {[proInfo.proName]}

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Chemical Structure| 39608-47-4
Chemical Structure| 39608-47-4
Structure of 39608-47-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39608-47-4 ]

CAS No. :39608-47-4 MDL No. :MFCD01632172
Formula : C7H4ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :TZPGGFYKIOBMCN-UHFFFAOYSA-N
M.W : 201.56 Pubchem ID :520953
Synonyms :

Calculated chemistry of [ 39608-47-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.23
TPSA : 83.12 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.581 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0919 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.77
Solubility : 3.4 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 39608-47-4 ]

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

Application In Synthesis of [ 39608-47-4 ]

* 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 [ 39608-47-4 ]
  • Downstream synthetic route of [ 39608-47-4 ]

[ 39608-47-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 38939-88-7 ]
  • [ 39608-47-4 ]
YieldReaction ConditionsOperation in experiment
84% With pyridine; potassium permanganate In water at 90℃; 2-Chloro-4-methyl-1-nitro-benzene (1.2 g, 6.99 mmol) in a mixture of water and pyridine (2/1, 30 mL) was heated at 90° C. then potassium permanganate (5.2 g, 32.9 mmol) was added in 4 portions at intervals of 1.5 hours. The reaction mixture was heated at 90° C. for 8 hours and then more potassium permanganate (2 g) was added and the resulting mixture was stirred at 90° C. overnight. More potassium permanganate (2 g) was added and the resulting mixture was stirred at 90° C. for 1 hour, the solid was filtered off on a CELITE.(TM). pad. Water (50 mL) was added to the filtrate; the resulting mixture was acidified until pH<2 and was extracted 3 times with ethyl acetate. The combined organic extracts were washed with water and brine, dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure to give 1.19 g (84percent yield) of 3-chloro-4-nitro-benzoic acid as a light yellow solid without further purifications
Reference: [1] Patent: US2012/15962, 2012, A1, . Location in patent: Page/Page column 83
[2] Helvetica Chimica Acta, 1951, vol. 34, p. 1350,1354
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 2805 - 2809
  • 2
  • [ 108-41-8 ]
  • [ 39608-47-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 21, p. 4615 - 4622
[2] Patent: US2012/15962, 2012, A1,
  • 3
  • [ 34662-29-8 ]
  • [ 39608-47-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1888, vol. &lt;2&gt; 37, p. 197
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 15, p. 4248 - 4253
  • 4
  • [ 825-41-2 ]
  • [ 39608-47-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1888, vol. &lt;2&gt; 37, p. 197
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