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[ CAS No. 23616-33-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23616-33-3
Chemical Structure| 23616-33-3
Chemical Structure| 23616-33-3
Structure of 23616-33-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23616-33-3 ]

CAS No. :23616-33-3 MDL No. :MFCD11044731
Formula : C8H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZKYKRMVSSXLKSB-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :13531967
Synonyms :

Calculated chemistry of [ 23616-33-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.55
TPSA : 25.78 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.236 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.923 mg/ml ; 0.00561 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0191 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 23616-33-3 ]

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 [ 23616-33-3 ]

* 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 [ 23616-33-3 ]

[ 23616-33-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 23616-29-7 ]
  • [ 23616-33-3 ]
YieldReaction ConditionsOperation in experiment
56% for 16 h; Reflux A solution of l,6-naphthyridin-2(lH)-one (2 g, 13.68 mmol) in phosphoryl trichloride (20 mL) was refluxed for 16 hours. After cooling down to ambient temperature, the resulting solution was concentrated under reduced pressure and the residue was taken up by dichlorom ethane (100 mL) and washed with saturated aqueous solution of sodium bicarbonate (100 mL). The organic layer was dried over anhydrous sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure and the residue was purified by silica gel column chromatography, eluted with 1-2percent methanol in dichlorom ethane to afford 2-chloro-l,6-naphthyridine as a yellow solid: MS (ESI, m/z): 165.0 [M + 1]+; 1H NMR (300 MHz, DMSO-i ) δ 9.43 (s, 1H), 8.83 (d, J= 6.0 Hz, 1H), 8.69 (d, J= 11.7 Hz, 1H), 7.88 (d, J = 5.7 Hz, 1H), 7.86 (d, J= 9.6 Hz, 1H).
Reference: [1] Patent: EP1258252, 2002, A1,
[2] Patent: US2004/18192, 2004, A1,
[3] Patent: WO2015/188368, 2015, A1, . Location in patent: Page/Page column 140-141
[4] Patent: WO2011/143365, 2011, A1, . Location in patent: Page/Page column 186
  • 2
  • [ 13534-98-0 ]
  • [ 23616-33-3 ]
Reference: [1] Patent: WO2015/188368, 2015, A1,
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