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[ CAS No. 1810-67-9 ] {[proInfo.proName]}

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Chemical Structure| 1810-67-9
Chemical Structure| 1810-67-9
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Product Details of [ 1810-67-9 ]

CAS No. :1810-67-9 MDL No. :MFCD03427192
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :OJEBWFGRUPIVSD-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :326646
Synonyms :

Calculated chemistry of [ 1810-67-9 ]      Expand+

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) : 2.0
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.43

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 : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 1810-67-9 ]

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 [ 1810-67-9 ]

* 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 [ 1810-67-9 ]
  • Downstream synthetic route of [ 1810-67-9 ]

[ 1810-67-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1810-67-9 ]
  • [ 1810-72-6 ]
YieldReaction ConditionsOperation in experiment
90% for 3 h; Reflux Synthesis of 2,6-dichloro quinoline: 180 mg 6-chloro-2-hydroxy quinoline was treated by 3 ml POCl3, the mixture was refluxed for 3 hours, the remaining POCl3 was evaporated out. After cooling to room temperature, the residue was treated by cold water, the solid was filtered out and dried as green powder, yield: 90percent. Following the general procedure in claim 5, the listed compounds were achieved. Mass calculated for C9H5Cl2N: 198; LCMS: 200.1 (M+2)+; 1HNMR (400 MHZ), DMSO-d6) δ ppm 8.04 (1H, d, J=7.8 Hz), 7.97 (1H, d, J=8.8 Hz), 7.81 (1H, d, J=1.9 Hz), 7.68 (1H, dd, J=9.8 Hz, J=2.9 Hz), 7.42 (1H, d, J=8.8 Hz).
Reference: [1] Patent: US2011/190343, 2011, A1, . Location in patent: Page/Page column 27
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 20, p. 7220 - 7231
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 14, p. 3130 - 3137
[4] Ann. Inst. Pasteur, 1930, vol. 44, p. 719,737
  • 2
  • [ 1810-67-9 ]
  • [ 1810-72-6 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 10, p. 1019 - 1024
[2] Patent: US2008/234319, 2008, A1, . Location in patent: Page/Page column 11-12
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