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[ CAS No. 31568-91-9 ] {[proInfo.proName]}

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Chemical Structure| 31568-91-9
Chemical Structure| 31568-91-9
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Product Details of [ 31568-91-9 ]

CAS No. :31568-91-9 MDL No. :MFCD00168950
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :HNUFDBQIXGQAEX-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :274878
Synonyms :

Calculated chemistry of [ 31568-91-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.78
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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.0832 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.126 mg/ml ; 0.000704 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0327 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 31568-91-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31568-91-9 ]

* 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 [ 31568-91-9 ]
  • Downstream synthetic route of [ 31568-91-9 ]

[ 31568-91-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 15450-76-7 ]
  • [ 31568-91-9 ]
YieldReaction ConditionsOperation in experiment
77% at 20 - 50℃; for 5.5 h; Cooling with ice Synthesis of 50
To a N,N-dimethylformamide (20 ml) suspension of 1 (2.00 g, 12.4 mmol), thionyl chloride (3.56 ml, 49.6 mmol) was added dropwise under ice cooling and stirring, and the mixture was stirred at room temperature for 2 hours, and then thionyl chloride (3.56 ml, 49.6 mmol) was added, followed by further stirring at 50°C for 3.5 hours. The reaction solution was allowed to return to room temperature, poured into ice water and extracted with ethyl acetate. The extraction liquid was washed with water and dried, and then the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (eluting solvent: ethyl acetate/n-hexane = 1/20) to obtain 50 (1.72 g, 77percent) as a pale yellow solid. mp 79-80°C, APCI-MS m/z 180/182[M+H]+
Reference: [1] Patent: EP2634177, 2013, A1, . Location in patent: Paragraph 0217; 0218
[2] European Journal of Medicinal Chemistry, 2018, vol. 156, p. 790 - 799
[3] Canadian Journal of Chemistry, 2005, vol. 83, # 5, p. 460 - 470
[4] Patent: WO2004/35549, 2004, A1, . Location in patent: Page 71
[5] Patent: WO2014/100730, 2014, A1, . Location in patent: Paragraph 00314
[6] Journal of Fluorescence, 2018, vol. 28, # 5, p. 1121 - 1126
  • 2
  • [ 1127-45-3 ]
  • [ 31568-91-9 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 8, p. 1606 - 1611
[2] Canadian Journal of Chemistry, 2005, vol. 83, # 5, p. 460 - 470
[3] Journal of Fluorescence, 2018, vol. 28, # 5, p. 1121 - 1126
  • 3
  • [ 100822-30-8 ]
  • [ 31568-91-9 ]
Reference: [1] Monatshefte fuer Chemie, 1991, vol. 122, # 11, p. 935 - 942
  • 4
  • [ 15450-72-3 ]
  • [ 31568-91-9 ]
Reference: [1] Canadian Journal of Chemistry, 2005, vol. 83, # 5, p. 460 - 470
[2] Monatshefte fuer Chemie, 1991, vol. 122, # 11, p. 935 - 942
  • 5
  • [ 148-24-3 ]
  • [ 31568-91-9 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 8, p. 1606 - 1611
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