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[ CAS No. 1201676-03-0 ] {[proInfo.proName]}

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Chemical Structure| 1201676-03-0
Chemical Structure| 1201676-03-0
Structure of 1201676-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1201676-03-0 ]

CAS No. :1201676-03-0 MDL No. :MFCD16658728
Formula : C7H4Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HCTXYCGMWHOAGN-UHFFFAOYSA-N
M.W : 203.03 Pubchem ID :46899909
Synonyms :

Calculated chemistry of [ 1201676-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.21
TPSA : 41.99 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.658 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.56 mg/ml ; 0.00769 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0358 mg/ml ; 0.000176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 1201676-03-0 ]

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 [ 1201676-03-0 ]

* 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 [ 1201676-03-0 ]
  • Downstream synthetic route of [ 1201676-03-0 ]

[ 1201676-03-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1201676-02-9 ]
  • [ 1201676-03-0 ]
YieldReaction ConditionsOperation in experiment
86% With ammonium hydroxide In tetrahydrofuran at 20℃; for 18 h; A mixture of 3-bromomethyl-2,6-dichloroisonicotinic acid ethyl ester (13.4 g, 42.7 mmol), tetrahydrofuran (100 ml_), and ammonium hydroxide (300 ml. of 28-30percent ammonia) is stirred at room temperature for 18 h. The solvents are then removed by rotary evaporation. The nearly dry solid is treated with a small amount of water. The salmon-colored solid is isolated by filtration, washed with small amounts of water and then diethyl ether, and dried under vacuum. Filtration of the cooled filtrate yields additional salmon-colored solid (7.47g, 36.8 mmol, 86percent). MS(ESI) m/z 203.2 (M+1 ). 1H NMR (400 MHz, DMSOd6) δ ppm 9.29 (br. s., 1 H), 7.83 (s, 1 H), 4.45 (s, 2 H).
Reference: [1] Patent: WO2009/150230, 2009, A1, . Location in patent: Page/Page column 180-181
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 15, p. 5422 - 5438
  • 2
  • [ 137520-99-1 ]
  • [ 1201676-03-0 ]
Reference: [1] Patent: WO2009/150230, 2009, A1,
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