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[ CAS No. 34662-36-7 ] {[proInfo.proName]}

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Chemical Structure| 34662-36-7
Chemical Structure| 34662-36-7
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Product Details of [ 34662-36-7 ]

CAS No. :34662-36-7 MDL No. :MFCD09263224
Formula : C7H4ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YLQAJBKACBLUCM-UHFFFAOYSA-N
M.W : 201.56 Pubchem ID :221484
Synonyms :

Calculated chemistry of [ 34662-36-7 ]

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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.335 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0371 mg/ml ; 0.000184 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 : 1.85

Safety of [ 34662-36-7 ]

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 [ 34662-36-7 ]

* 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 [ 34662-36-7 ]
  • Downstream synthetic route of [ 34662-36-7 ]

[ 34662-36-7 ] Synthesis Path-Upstream   1~15

  • 1
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Reference: [1] Patent: WO2007/28789, 2007, A1, . Location in patent: Page/Page column 35
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  • [ 101084-81-5 ]
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Reference: [1] Organic Letters, 2010, vol. 12, # 6, p. 1192 - 1195
  • 3
  • [ 34662-30-1 ]
  • [ 34662-36-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 6, p. 1518 - 1521
[2] Patent: US2008/188450, 2008, A1, . Location in patent: Page/Page column 14
  • 4
  • [ 535-80-8 ]
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YieldReaction ConditionsOperation in experiment
2.65 g at 0 - 20℃; for 1 h; Concentrated sulfuric acid (12 mL) was added to concentrated nitric acid (1.6 mL) under ice cooling, and the mixture was stirred at 0 ° C. for 5 min.3-Chlorobenzoic acid (3 g) was added over 5 minutes, the temperature was raised to room temperature and stirred for 1 hour.The reaction solution was added dropwise to ice-cooled water, and the precipitated solid was collected by filtration and washed with water to give 3-chloro-5-nitrobenzoic acid (Compound 0004-1, 2.65 g) as a white solid.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 16, p. 4557 - 4561
[2] Patent: JP6052673, 2016, B2, . Location in patent: Paragraph 0081
  • 5
  • [ 13290-74-9 ]
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Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 6336,6337
  • 6
  • [ 20352-84-5 ]
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Reference: [1] Patent: US2008/188450, 2008, A1,
  • 7
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Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 1026,1027
  • 8
  • [ 578-54-1 ]
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Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 1026,1027
  • 9
  • [ 6853-29-8 ]
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Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 1026,1027
  • 10
  • [ 33098-65-6 ]
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Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 1026,1027
  • 11
  • [ 100-00-5 ]
  • [ 34662-36-7 ]
Reference: [1] Yakugaku Zasshi, 1950, vol. 70, p. 25,27[2] Chem.Abstr., 1950, p. 4435
[3] Yakugaku Zasshi, 1950, vol. 70, p. 25,27[4] Chem.Abstr., 1950, p. 4435
  • 12
  • [ 69422-57-7 ]
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Reference: [1] Yakugaku Zasshi, 1950, vol. 70, p. 25,27[2] Chem.Abstr., 1950, p. 4435
  • 13
  • [ 34662-36-7 ]
  • [ 21961-30-8 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogen In ethanol; water at 20℃; for 18 h; 3-Chloro-5-nitro-benzoic acid (1.590g, 7. [9MMOL)] was stirred under a hydrogen atmosphere in ethanol (40mL) with raney-nickel, (aqueous suspension,-0. 4g) at room temperature and pressure for 18 hours. The reaction mixture was then filtered through celite and evaporated to give the title compound (1.300g, 96percent). [OH] NMR [(400MHZ,] [CDCI3)] 6.86 (1H, s), 7.18 [(1H,] s), 7.22 (1H, s). LC/MS t=2.30 mins [[MH-]] 170.
368 mg With iron; ammonium chloride In water; isopropyl alcohol at 90℃; for 3 h; Isopropanol (78 mL),Ammonium chloride (0.18 g) and reduced iron (1.07 g) were added to a mixed solution of water (20 mL)After stirring at 90 ° C. for 1 hour,3-Chloro-5-nitrobenzoic acid (Compound 0004-1, 1.1 g) was slowly added and stirred at 90 ° C. for 3 hours.The reaction solution was cooled to room temperature, washed with methanol, and the filtrate was evaporated under reduced pressure to obtain a crude product. Purification by silica gel column chromatography (methanol-chloroform) gave 3-amino-5-chlorobenzoic acid (Compound 0004-2, 368 mg) as a light brown solid.
Reference: [1] Patent: WO2003/101959, 2003, A1, . Location in patent: Page 225-226
[2] Justus Liebigs Annalen der Chemie, 1884, vol. 222, p. 73[3] Justus Liebigs Annalen der Chemie, 1881, vol. 208, p. 312
[4] Journal of the American Chemical Society, 1954, vol. 76, p. 6336,6337
[5] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 16, p. 4557 - 4561
[6] Patent: JP6052673, 2016, B2, . Location in patent: Paragraph 0082
  • 14
  • [ 34662-36-7 ]
  • [ 79944-62-0 ]
YieldReaction ConditionsOperation in experiment
4.22 g With borane-THF In tetrahydrofuran at 0 - 20℃; To a stirred solution of 3-chloro-5-nitrobenzoic acid (5.00 g; 24.8 mmol; ABCR GmbH & CO. KG) in THF (48 mL) at 0°C was added a 1M solution of borane-THF complex in THF (99.2 mL; 99.2 mmol). The mixture was allowed to react at RT overnight. Then, MeOH was cautiously added to the stirred mixture while cooling with an ice bath. The batch was diluted with ethyl acetate and washed with aqueous sodium hydroxide solution (IN) and saturated aqueous sodium chloride solution. The organic phase was dried (sodium sulfate), filtered and concentrated. The residue was purified by chromatography hexane / ethyl acetate 50 percent to 100 percent) to give the pure product (4.22 g; 22.5 mmol). NMR (400MHz, CDC13, 300K) δ = 8.13 (m, 2H), 7.71 (s, 1H), 4.81 (m, 2H), 2.00 (br, 1H).
Reference: [1] Patent: WO2014/76028, 2014, A1, . Location in patent: Page/Page column 97
  • 15
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  • [ 36138-28-0 ]
YieldReaction ConditionsOperation in experiment
95% at 80℃; for 16 h; Step 1: methyl 3-chloro-5-nitrobenzoate A solution (0.96 M) OfNaNO2 (7.0 eq.) in water was added to a solution (0.09 M) of 3-amino-5-nitrobenzoic acid in HCl (cone.) at 00C. The reaction mixture was left to warm up to RT over a period of 30 min and then was added to a solution (1.37 M) of CuCl (10.0 eq.) in water. The reaction mixture was stirred at RT for 3 h and then heated to 700C for 30 min. After addition Of Et2O and water, the organic phase was separated and the aqueous phase extracted with Et2O. The combined organic layers were dried and evaporated to give a solid (MS (ES+) m/z 200, 202 (M+H)+), which was dissolved in MeOH. The resulting solution (0.1 M) was treated with SOCl2 (20 eq.) and the reaction mixture was heated at 800C for 16 h. After evaporation of the solvent, the resulting residue was dissolved in EtOAc and aqueous NaHCO3 (saturated solution). The aqueous phase was separated and the organic phase washed with aqueous NaHCO3 (saturated solution) and brine and dried. Evaporation of the solvent afforded (95percent) the title compound as a white solid; MS (ES+) m/z 216, 218 (M+H)+.
Reference: [1] Patent: WO2007/28789, 2007, A1, . Location in patent: Page/Page column 35
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