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[ CAS No. 274910-19-9 ] {[proInfo.proName]}

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Chemical Structure| 274910-19-9
Chemical Structure| 274910-19-9
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Product Details of [ 274910-19-9 ]

CAS No. :274910-19-9 MDL No. :MFCD03659696
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WATIARBIFSKYKC-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :2776182
Synonyms :

Calculated chemistry of [ 274910-19-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.44
TPSA : 38.69 ?2

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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.75 mg/ml ; 0.0226 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 12.0 mg/ml ; 0.0721 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.25
Solubility : 0.932 mg/ml ; 0.00561 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 274910-19-9 ]

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 [ 274910-19-9 ]

* 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 [ 274910-19-9 ]

[ 274910-19-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4442-53-9 ]
  • [ 274910-19-9 ]
YieldReaction ConditionsOperation in experiment
99% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 18h; To a solution of 2,3-dihydrobenzo[￡][l,4]dioxine-5-carboxylic acid (5.00 g, 28.0 mmol) in THF (150 mL) at 0 °C was added lithium aluminium hydride (2.13 g, 56.0 mmol) in small portions. The reaction mixture was stirred at 0 °C for 10 min and stirred for a further 18 h at r.t. Water (150 mL) was added to the reaction mixture which was extracted with EtOAc (2 x 100 mL). The combined organic layers were washed with brine (100 mL), dried over Na2S04, filtered and concentrated under reduced pressure to obtain 20 as yellow oil (3.22 g, 99percent). 1H NMR (CDC13) delta 6.87-6.79 (m, 3H), 4.66 (s, 2H), 4.32-4.30 (m, 2H), 4.28-4.25 (m, 2H), 2.19 (bs, 1H). Found: [M+H-18]=149.5
99% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 18h; 4.1.1.1. 6-Bromo-3-((2,3-dihydrobenzo[b][1,4]dioxin-5-yl)methyl)-2-methoxyquinoline (VI: Y = 2,3-O(CH2)2O?). To a solution of <strong>[4442-53-9]2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylic acid</strong> (5.00 g, 28.0 mmol)in THF (150 mL) at 0 C was added lithium aluminium hydride(2.13 g, 56.0 mmol) in small portions. The reaction mixture wasstirred at 0 C for 10 min and stirred for a further 18 h at 20 C.Water (150 mL) was added to the reaction mixture which wasextracted with EtOAc (2 100 mL). The combined organic layerswere washed with brine (100 mL), dried over Na2SO4, filteredand concentrated under reduced pressure to obtain (2,3-dihydrobenzo[b][1,4]dioxin-5-yl)methanol as a yellow oil (3.22 g,99percent). 1H NMR (CDCl3, 400 MHz) d 6.87?6.79 (m, 3H), 4.66 (s, 2H),4.32?4.30 (m, 2H), 4.28?4.25 (m, 2H), 2.19 (bs, 1H). Found: [M+H-18] = 149.5.
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