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[ CAS No. 21961-30-8 ] {[proInfo.proName]}

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Chemical Structure| 21961-30-8
Chemical Structure| 21961-30-8
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Product Details of [ 21961-30-8 ]

CAS No. :21961-30-8 MDL No. :MFCD02183894
Formula : C7H6ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ATFAXWNNFCBZNY-UHFFFAOYSA-N
M.W : 171.58 Pubchem ID :10986726
Synonyms :

Calculated chemistry of [ 21961-30-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.82
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.848 mg/ml ; 0.00494 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.398 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.02
Solubility : 1.63 mg/ml ; 0.00948 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 21961-30-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21961-30-8 ]

* 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 [ 21961-30-8 ]
  • Downstream synthetic route of [ 21961-30-8 ]

[ 21961-30-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 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
  • 2
  • [ 535-80-8 ]
  • [ 21961-30-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 16, p. 4557 - 4561
[2] Patent: JP6052673, 2016, B2,
  • 3
  • [ 58123-67-4 ]
  • [ 21961-30-8 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 1915
  • 4
  • [ 21961-30-8 ]
  • [ 289039-25-4 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 1915
  • 5
  • [ 67-56-1 ]
  • [ 21961-30-8 ]
  • [ 21961-31-9 ]
YieldReaction ConditionsOperation in experiment
100% at 0℃; for 12 h; Reflux Example 149 N- [7-Chloro-3 ,3 -dimethyl-2- (3 -morpholin-4-yl-phenyl)- 1 ,2,3 ,4-tetrahydro-quinoline- 5-carbonyl] -methanesulfonamide To a stirred solution of 3-amino-5-chloro-benzoic acid (50 g, 291 mmol) in methanol (300 mL) was added thionyl chloride (45 mL, 605 mmol) dropewise at 0 °C . Then the mixture solution was refluxed for 12 hours before cooling to room temperature. Then the reaction mixture was concentrated in vacuo and the residue was dissolved in ethyl acetate (500 mL), washed with saturated aqueous sodium bicarbonate solution (3 x 100 mL), dried over anhydrous sodium sulfate and concentrated in vacuo to afford 3-amino-5-chloro- benzoic acid methyl ester (54 g, quant.) as a pale-white solid: LC/MS m/e calcd for C8H8C1N02 (M+H)+: 186.61, observed: 185.9
100% at 0℃; for 12 h; Reflux To a stirred solution of 3-amino-5-chloro-benzoic acid (50 g, 291 mmol) in methanol (300 mL) was added thionyl chloride (45 mL, 605 mmol) dropewise at 0° C. Then the mixture solution was refluxed for 12 hours before cooling to room temperature. Then the reaction mixture was concentrated in vacuo and the residue was dissolved in ethyl acetate (500 mL), washed with saturated aqueous sodium bicarbonate solution (3.x.100 mL), dried over anhydrous sodium sulfate and concentrated in vacuo to afford 3-amino-5-chloro-benzoic acid methyl ester (54 g, quant.) as a pale-white solid: LC/MS m/e calcd for C8H8ClNO2 (M+H)+: 186.61, observed: 185.9.
Reference: [1] Patent: WO2011/128251, 2011, A1, . Location in patent: Page/Page column 245-246
[2] Patent: US2011/257151, 2011, A1, . Location in patent: Page/Page column 91
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