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[ CAS No. 34662-32-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34662-32-3
Chemical Structure| 34662-32-3
Chemical Structure| 34662-32-3
Structure of 34662-32-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34662-32-3 ]

CAS No. :34662-32-3 MDL No. :MFCD00027398
Formula : C7H3ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OZKOAADVLVCNFO-UHFFFAOYSA-N
M.W : 182.56 Pubchem ID :96924
Synonyms :

Calculated chemistry of [ 34662-32-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.99
TPSA : 69.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.409 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.0969 mg/ml ; 0.000531 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.605 mg/ml ; 0.00331 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 34662-32-3 ]

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 [ 34662-32-3 ]

* 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 [ 34662-32-3 ]
  • Downstream synthetic route of [ 34662-32-3 ]

[ 34662-32-3 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 34662-32-3 ]
  • [ 546-88-3 ]
  • [ 89692-53-5 ]
YieldReaction ConditionsOperation in experiment
66%
Stage #1: With potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 20℃; for 0.5 h;
Stage #2: for 4.5 h;
To a solution of N-hydroxyacetamide (3.1 g, 41 mmol) in dry N,N-dimethylformamide (60 mL) at room temperature was added potassium t-butoxide (4.6 g, 41 mmol). After stirring for 30 minutes, 4-chloro-2-nitrobenzonitrile (5.0 g, 27 mmol) was added, and stirring was continued for another 4.5 hours. On completion, the reaction mixture was poured into a mixture of brine (60 mL) and ethyl acetate (60 mL). The organic phase was separated, dried over anhydrous sodium sulfate, filtered and concentrated to dryness. The residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 3:11 to afford compound B-l (3.1 g, 66percent yield) as a pale yellow solid. ‘H-NMR (DM50-cl6, 400 MHz): 7.84-7.82 (d, J=8.8 Hz, 1H), 7.65-7.64 (d, J=1.2 Hz, 1H), 7.33-7.3 1 (dd, J=1.2 Hz, J=8.8 Hz, 1H), 6.52 (s, 2H).
Reference: [1] Patent: WO2017/27600, 2017, A1, . Location in patent: Paragraph 00256; 00257
[2] Tetrahedron Letters, 1996, vol. 37, # 17, p. 2885 - 2886
  • 2
  • [ 34662-32-3 ]
  • [ 89692-53-5 ]
YieldReaction ConditionsOperation in experiment
66% With acetylhydroxamic acid; potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 20℃; for 4.5 h; To a solution of N-hydroxyacetamide (3.1 g, 41 mmol) in dry N,N-dimethylformamide (60 mL ) at room temperature was added potassium 7-butoxide (4.6 g, 41 mmol). After stirring for 30 minutes, 4-chloro-2-nitrobenzonitrile (5.0 g, 27 mmol) was added, and stirring was continued for another 4.5 hours. On completion, the reaction mixture was poured into a mixture of brine (60 mL) and ethyl acetate (60 mL). The organic phase was separated, dried over anhydrous sodium sulfate, filtered and concentrated to dryness. The residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 3: 1] to afford compound A-2 (3.1 g, 66percent yield) as a pale yellow solid. i-NMR (DMSO- 6, 400 MHz): δ 7.84-7.82 (d, J=8.8 Hz, 1H), 7.65-7.64 (d, J=1.2 Hz, 1H), 7.33-7.31 (dd, J=1.2 Hz, J=8.8 Hz, 1H), 6.52 (s, 2H).
Reference: [1] Patent: WO2016/201096, 2016, A1, . Location in patent: Paragraph 00195
  • 3
  • [ 34662-32-3 ]
  • [ 89-77-0 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1028
[2] Journal of the American Chemical Society, 1923, vol. 45, p. 1028
  • 4
  • [ 34662-32-3 ]
  • [ 5900-58-3 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1028
[2] Journal of the American Chemical Society, 1923, vol. 45, p. 1028
  • 5
  • [ 41994-91-6 ]
  • [ 34662-32-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 21, p. 4394 - 4404
[2] Tetrahedron, 1994, vol. 50, # 18, p. 5515 - 5525
  • 6
  • [ 6280-88-2 ]
  • [ 34662-32-3 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803
  • 7
  • [ 89-61-2 ]
  • [ 34662-32-3 ]
Reference: [1] Patent: US4528143, 1985, A,
[2] Patent: US4528143, 1985, A,
  • 8
  • [ 6280-88-2 ]
  • [ 34662-32-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 21, p. 4394 - 4404
[2] Tetrahedron, 1994, vol. 50, # 18, p. 5515 - 5525
  • 9
  • [ 41995-04-4 ]
  • [ 34662-32-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 21, p. 4394 - 4404
  • 10
  • [ 89-63-4 ]
  • [ 34662-32-3 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 232,236
[2] Journal fuer Praktische Chemie (Leipzig), 1888, vol. &lt;2&gt; 37, p. 197
[3] Journal of the American Chemical Society, 1923, vol. 45, p. 1028
[4] Journal fuer Praktische Chemie (Leipzig), 1888, vol. &lt;2&gt; 37, p. 197
  • 11
  • [ 64-19-7 ]
  • [ 89-63-4 ]
  • [ 34662-32-3 ]
Reference: [1] Journal of the Chemical Society, 1940, p. 1521,1524
  • 12
  • [ 34662-32-3 ]
  • [ 6280-88-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1888, vol. &lt;2&gt; 37, p. 197
[2] Journal of the Chemical Society, 1947, p. 232,236
[3] Journal of the American Chemical Society, 1923, vol. 45, p. 1028
[4] Chemische Berichte, 1916, vol. 49, p. 547
  • 13
  • [ 34662-32-3 ]
  • [ 5900-59-4 ]
  • [ 28144-70-9 ]
Reference: [1] Synlett, 2014, vol. 25, # 10, p. 1403 - 1408
  • 14
  • [ 34662-32-3 ]
  • [ 5900-59-4 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1028
  • 15
  • [ 34662-32-3 ]
  • [ 23082-51-1 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 232,236
  • 16
  • [ 34662-32-3 ]
  • [ 57381-51-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1993, vol. 63, # 1-2, p. 25 - 30
  • 17
  • [ 34662-32-3 ]
  • [ 80517-21-1 ]
Reference: [1] Chemical Communications, 1996, # 3, p. 297 - 298
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