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[ CAS No. 6575-11-7 ] {[proInfo.proName]}

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Chemical Structure| 6575-11-7
Chemical Structure| 6575-11-7
Structure of 6575-11-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6575-11-7 ]

CAS No. :6575-11-7 MDL No. :MFCD00015546
Formula : C7H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MEJVTQKBWPYBFG-UHFFFAOYSA-N
M.W : 152.58 Pubchem ID :81056
Synonyms :

Calculated chemistry of [ 6575-11-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.57
TPSA : 49.81 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.508 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.34 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.289 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 6575-11-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6575-11-7 ]

* 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 [ 6575-11-7 ]
  • Downstream synthetic route of [ 6575-11-7 ]

[ 6575-11-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6575-07-1 ]
  • [ 6575-11-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 6, p. 742 - 748
[2] Green Chemistry, 2015, vol. 17, # 2, p. 898 - 902
  • 2
  • [ 6575-11-7 ]
  • [ 35490-90-5 ]
Reference: [1] Patent: US2018/105527, 2018, A1,
  • 3
  • [ 6575-11-7 ]
  • [ 2148-56-3 ]
YieldReaction ConditionsOperation in experiment
94% Reflux In a 250 mL round bottom flask 5 g (32.77 mmol, 1.0 eq) of 2-amino-6-chlorobenzonitrile Was dissolved in 50 mL of 30percent potassium hydroxide (KOH) 3 mL of hydrogen peroxide (H 2 O 2) was added and refluxed overnight. After completion of the reaction, the reaction mixture was washed once with ether and dichloromethane, and acidified. After extraction with dichloromethane and ethyl acetate, the organic layer was separated and extracted with brine, and then the organic layer was dried (sodium sulfate) Filtered, and concentrated to give 2-amino-6-chlorobenzoic acid 5.31 g (30.95 mmol, 94percent yield) was obtained as an orange solid
94% With dihydrogen peroxide; potassium hydroxide In water for 12 h; Reflux The reaction mixture composed of 5 g of 2-amino-6-chlorobenzonitrile (32.77 mmol), 30percent potassium hydroxide (50 mL), and 30percent hydrogen peroxide aqueous solution (3 mL) was heat-refluxed for 12 hours, which was then cooled down at room temperature.
The aqueous layer was separated by using diethyl ether and then acidized with 12 N HCl (pH: 3-4) to separate an organic layer.
The organic layer was washed with saturated brine and then separated, dried (Na2SO4), filtered, and concentrated under reduced pressure.
As a result, 5.31 g of the target compound 2-amino-6-chlorobenzoic acid was obtained as a yellow solid (30.95 mmol, yield: 94percent).
1H NMR(300 MHz, DMSO-d6) δ 8.24 (s, 2H), 7.00-7.06 (t, J=7.5 Hz, 1H), 6.64 (d, J=8.4 Hz, 1H), 6.56 (d, J=7.8 Hz, 1H).
Reference: [1] Patent: KR2017/74380, 2017, A, . Location in patent: Paragraph 0175-0178
[2] Patent: US2018/105527, 2018, A1, . Location in patent: Paragraph 0439-0441
  • 4
  • [ 6575-11-7 ]
  • [ 39885-08-0 ]
Reference: [1] Patent: US2018/105527, 2018, A1,
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