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Chemical Structure| 5809-23-4 Chemical Structure| 5809-23-4

Structure of 5809-23-4

Chemical Structure| 5809-23-4

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CAS No.: 5809-23-4

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Product Citations

Product Citations

Anita Marfavi ; Liam D. Adair ; Elizabeth J. New ; Louis M. Rendina ;

Abstract: Two novel chromenylium-based probes were developed by functionalisation of the 5-position of the xanthene core with either a para-N-methyldiaminoacetic acid (MIDA) boronate ester (CRpMD) or closo?1,7-carborane (CRmCB). CRpMD revealed near-infrared emission at 655 nm, demonstrating a bathochromic shift compared to the analogous phenyl derivative (CRPh). Both boron-containing probes were found to be sensitive to changes in acidic pH, with CRpMD also displaying a dual fluorescence response at alkaline pH (pKa1 = 2.40 and pKa2 = 9.16). CRmCB showed a ca. 3-fold increase in fluorescence intensity at 638 nm from pH 7.01 to 2.00, with a pKa = 2.08. Moreover, CRpMD and CRmCB were successfully taken up by A549 lung cancer cells to assess their intracellular biodistributions, thereby showcasing the future potential of these probes for time-resolved pH measurements using confocal microscopy.

Keywords: Near-infrared ; Fluorescence microscopy ; Fluorescent probes ; BoronpH sensor

Purchased from AmBeed: ; ;

Alternative Products

Product Details of [ 5809-23-4 ]

CAS No. :5809-23-4
Formula : C18H19NO4
M.W : 313.35
SMILES Code : CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O
MDL No. :MFCD00134669
InChI Key :FQNKTJPBXAZUGC-UHFFFAOYSA-N
Pubchem ID :79878

Safety of [ 5809-23-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319
Precautionary Statements:P305+P351+P338

Computational Chemistry of [ 5809-23-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 23
Num. arom. heavy atoms 12
Fraction Csp3 0.22
Num. rotatable bonds 6
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 89.12
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

77.84 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.25
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.84
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.17
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.3
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.75
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.86

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-4.19
Solubility 0.0201 mg/ml ; 0.0000643 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-5.17
Solubility 0.00212 mg/ml ; 0.00000675 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-4.57
Solubility 0.00853 mg/ml ; 0.0000272 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 Yes
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.49 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.48

Application In Synthesis of [ 5809-23-4 ]

* 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 [ 5809-23-4 ]

[ 5809-23-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 58196-33-1 ]
  • [ 5809-23-4 ]
  • 6-(2-carboxyphenyl)-9-(diethylamino)-3,4-dihydro-2H-chromeno[3,2-g]quinoline [ No CAS ]
  • 2
  • [ 58196-33-1 ]
  • [ 5809-23-4 ]
  • 9-(diethylamino)-1,2,3,4-tetrahydro-3'H-spiro[chromeno[3,2-g]quinoline-6,1'-isobenzofuran]-3'-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With sulfuric acid; at 90℃; for 8h; Compound b (1.05 g, 3.35 mmol) was placed in a 75 ml pressurized bottle, 10 ml of concentrated sulfuric acid was added, and Compound 5a (500 mg, 3.35 mmol) was added portionwise to the reaction solution. 90 C reaction 8h. After cooling to room temperature, the reaction solution was poured into 300 ml of ice and neutralized with saturated sodium hydroxide solution until neutral. A solid precipitated out, was filtered, washed with water, the cake was dried and purified by column chromatography. Obtained red solid 1.30g, yield 91%
91% With sulfuric acid; for 24h;Sealed tube; Heating; Compound 1 (1.05 g, 3.35 mmol) and 2 (0.50 g, 3.35 mmol) were dissolvedin concentrated H2SO4 in pressure tube and stirred at 90oC for 24 h. After the completion ofthe reaction, the reaction mixture was poured into ice and neutralized with NaOH aqueoussolution, then extracted with dichloromethane 3 times and dried over Na2SO4. Evaporation ofthe solvent resulted in a red solid. The crude material was purified by flash columnchromatography to yield the product as a red solid (1.30 g) in a 91% yield.
  • 3
  • [ 58196-33-1 ]
  • [ 5809-23-4 ]
  • 9-(diethylamino)-1-nitroso-1,2,3,4-tetrahydro-3'H-spiro[chromeno[3,2-g]quinoline-6',1'-isobenzofuran]-3'-one [ No CAS ]
  • 4
  • [ 3839-35-8 ]
  • [ 5809-23-4 ]
  • [ 302776-68-7 ]
YieldReaction ConditionsOperation in experiment
47.6% With potassium carbonate; In N,N-dimethyl-formamide; at 100 - 110℃; for 4h;Large scale; 2- (4-N, N-diethylamino-2-hydroxybenzoyl) benzoic acid (1.1 kg, 3.51 mol) synthesized in Preparation Example 1,Hexyl 4-methylbenzenesulfonate (1.1 kg, 4.22 mol), K2CO3 (0.9 kg, 7.02 mol) synthesized in Preparation Example 2-4 was stirred with 1.65 L of DMF.After raising the internal temperature to 100 ~ 110 and stirred for 4 hours, cooled and extracted with 3.5 L of ethyl acetate and 3.5 L of purified water.The separated organic layer was concentrated under reduced pressure after decolorizing for 1 hour using 5% charcoal at an internal temperature of 30-50 C.The concentrated residue was crystallized by the crystallization method of Example 3 to obtain the title compound (0.66 kg, 47.6%) in the form of crystalline particles.
 

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