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[ CAS No. 121643-46-7 ]

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3d Animation Molecule Structure of 121643-46-7
Chemical Structure| 121643-46-7
Chemical Structure| 121643-46-7
Structure of 121643-46-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 121643-46-7 ]

CAS No. :121643-46-7 MDL No. :MFCD13659332
Formula : C7H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :BXDPLINBPHQTHU-UHFFFAOYSA-N
M.W :168.58 g/mol Pubchem ID :14381111
Synonyms :

Calculated chemistry of [ 121643-46-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.45
TPSA : 45.91 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.699 mg/ml ; 0.00415 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.634 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.239 mg/ml ; 0.00142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 121643-46-7 ]

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 [ 121643-46-7 ]

* 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 [ 121643-46-7 ]
  • Downstream synthetic route of [ 121643-46-7 ]

[ 121643-46-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 124-41-4 ]
  • [ 40381-90-6 ]
  • [ 121643-47-8 ]
  • [ 121643-46-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 1989, # 2, p. 283 - 287
[2] Patent: US2015/291629, 2015, A1, . Location in patent: Paragraph 0800
[3] Patent: CN108003161, 2018, A, . Location in patent: Paragraph 0489; 0491-0493
  • 2
  • [ 67-56-1 ]
  • [ 124-41-4 ]
  • [ 40381-90-6 ]
  • [ 121643-46-7 ]
YieldReaction ConditionsOperation in experiment
19% at 60℃; for 12 h; To a stirred solution of 2,6-dichioronicotinonitrile (050 g, 2.89 mmoi) in MeOH (10 mL)was added sodium methanolate (0.62 g, 2.89 mmol) at ambient temperature. The reactionmixture was stirred at 60 °C for 12 h. The reaction mixture was cooled to ambient temperature and concentrated under reduced pressure, diluted with water (40 ml) and extracted with ethyl acetate (2 x 75 mL). The combined organic layers were washed with brine (50 mL), dried over sodium sulfate and evaporated under reduced pressure. The residue was purified by preparativeHPLC [Xbridge Phenyl (21.2 x 250 ID) 5 micron; Solvent A: 0.1percent TFA, Solvent B:Acetonitrile, Gradient: 5-25percent B over 25 mm, Flow: 20 mL/minj to 23A (0.48 g, 19percent) as an off white solid. ‘HNMR (400 MHz, CDCI3) ppm 4.08 (s, 3 H). 7.01 -- 7.03 (d, J= 7.2 Hz, I H), 7.80 7.82 (s, J= 8.0 Hz, IH). LCMS MethodD): retention time 1.94 mm, [M+H] 169.2.
Reference: [1] Patent: WO2018/93569, 2018, A1, . Location in patent: Page/Page column 100
  • 3
  • [ 62068-78-4 ]
  • [ 121643-46-7 ]
Reference: [1] Patent: US2002/156087, 2002, A1,
  • 4
  • [ 65515-28-8 ]
  • [ 121643-46-7 ]
Reference: [1] Patent: WO2016/54807, 2016, A1,
  • 5
  • [ 38496-18-3 ]
  • [ 121643-46-7 ]
Reference: [1] Patent: WO2016/54807, 2016, A1,
  • 6
  • [ 65515-32-4 ]
  • [ 121643-46-7 ]
Reference: [1] Patent: WO2016/54807, 2016, A1,
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