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[ CAS No. 1179149-37-1 ] {[proInfo.proName]}

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Chemical Structure| 1179149-37-1
Chemical Structure| 1179149-37-1
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Product Details of [ 1179149-37-1 ]

CAS No. :1179149-37-1 MDL No. :MFCD20638782
Formula : C10H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FBTAZJOMYWXIER-UHFFFAOYSA-N
M.W : 191.16 Pubchem ID :59264505
Synonyms :

Calculated chemistry of [ 1179149-37-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.313 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.346 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0842 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 1179149-37-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1179149-37-1 ]

* 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.

  • Downstream synthetic route of [ 1179149-37-1 ]

[ 1179149-37-1 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
With sodium hydroxide at 85℃; for 4h; General procedure: Cap-138, step c (0.45 g, 2.44 mmol) was treated with 5N sodium hydroxide solution (10 mL) and the resultingsuspension was heated at 85 °C for 4 h, cooled to 25 °C, diluted with dichloromethane and acidified with 1N hydrochloricacid. The organic phase was separated, washed with brine, dried over Na2SO4, concentrated to volume and filteredto afford Cap-138 (0.44g, 88.9%) as a yellow solid. 1H NMR (DMSO-d6, 400 MHz) δ 13.6 (br s, 1H), 8.56 (d, J = 6.0 Hz,1H), 8.16 (d, J = 6.0 Hz, 1H), 8.06 (d, J = 8.8 Hz, 1H), 7.71-7.67 (m, 1H), 7.30 (d, J = 8.0 Hz, 1H), 4.02 (s, 3H); Rt = 0.70min (Cond.-D1); 95% homogenity index; LCMS: Anal. Calc. for [M+H]+ C11H10NO3: 204.07; found: 204.05.
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