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[ CAS No. 72-80-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72-80-0
Chemical Structure| 72-80-0
Structure of 72-80-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 72-80-0 ]

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Product Details of [ 72-80-0 ]

CAS No. :72-80-0 MDL No. :MFCD00023984
Formula : C10H7Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :GPTXWRGISTZRIO-UHFFFAOYSA-N
M.W : 228.07 Pubchem ID :6301
Synonyms :
Chloquinan

Calculated chemistry of [ 72-80-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.75
TPSA : 33.12 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) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.66
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0238 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0309 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.75
Solubility : 0.00404 mg/ml ; 0.0000177 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 72-80-0 ]

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

Application In Synthesis of [ 72-80-0 ]

* 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 [ 72-80-0 ]
  • Downstream synthetic route of [ 72-80-0 ]

[ 72-80-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 826-81-3 ]
  • [ 72-80-0 ]
YieldReaction ConditionsOperation in experiment
97.7% With hydrogenchloride; sodium hypochlorite In water at 20 - 30℃; for 4.5 h; In a 1000 ml three-neck bottle, 500 g of 15 wt.percent hydrochloric acid and 20 g of 8-hydroxy-2-methylquinoline were added, and the temperature was lowered to 25 ° C, and 190 g of a 10 wt.percent aqueous solution of sodium hypochlorite was added dropwise, and the dropping time was controlled for 4 hours. During the dropping process, the reaction temperature is controlled to 20 to 30 ° C. After the addition is completed, Insulation for 0.5 hours, suction filtration to obtain wet product; The wet product is put into 200 ml of purified water, and the pH is adjusted to 4 to 5 with sodium carbonate, and suction filtration is performed. Rinse and dry to obtain a crude product, refined with 200 ml of methanol and 600 ml of purified water. 28.0 g of chloroquinadol was obtained, the yield was 97.7percent, and the HPLC purity was 99.63percent.
Reference: [1] Patent: CN108341776, 2018, A, . Location in patent: Paragraph 0018-0032
[2] Patent: CH229982, 1942, ,
[3] Patent: CH245365, 1944, ,
[4] Patent: CN106966971, 2017, A, . Location in patent: Paragraph 0029; 0030
[5] Patent: CN107089944, 2017, A, . Location in patent: Paragraph 0028; 0029
  • 2
  • [ 21168-33-2 ]
  • [ 676-58-4 ]
  • [ 72-80-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 3, p. 864 - 867
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