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[ CAS No. 108128-12-7 ] {[proInfo.proName]}

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Chemical Structure| 108128-12-7
Chemical Structure| 108128-12-7
Structure of 108128-12-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108128-12-7 ]

CAS No. :108128-12-7 MDL No. :MFCD16036494
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WLVQYRDGALHYAR-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :54759246
Synonyms :

Calculated chemistry of [ 108128-12-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 54.98 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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.57 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 4.77 mg/ml ; 0.0271 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.183 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 108128-12-7 ]

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

Application In Synthesis of [ 108128-12-7 ]

* 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 [ 108128-12-7 ]

[ 108128-12-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 124-41-4 ]
  • [ 108128-12-7 ]
YieldReaction ConditionsOperation in experiment
77% for 2 h; To a solution of 2,2,2-trichloro-l-(lH-pyrrolo[2,3-c]pyridin-3-yl)-ethanone (7.8 g, 29.6 mmol) in 90 mL MeOH is added a 30percent wt solution NaOMe/MeOH (10 mL, 177 mmol). The reaction mixture is stirred for 2h and is then concentrated in vacuo. The residue is taken up in EtOAc, washed with H20 and brine, dried over MgSC^, filtered, and concentrated in vacuo to yield 4g (77percent) of desired product. 1H NMR (CDC13, 300 MHz) δ 8.85 (s, 1H), 8.4 (d, 1H), 8.1 (m, 2H), 3.95 (s, 3H). LCMS m/z 177 (M+H).
Reference: [1] Patent: WO2011/78984, 2011, A1, . Location in patent: Page/Page column 40; 41
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