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[ CAS No. 2591-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2591-17-5
Chemical Structure| 2591-17-5
Structure of 2591-17-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2591-17-5 ]

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Product Details of [ 2591-17-5 ]

CAS No. :2591-17-5 MDL No. :
Formula : C11H8N2O3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :BJGNCJDXODQBOB-SSDOTTSWSA-N
M.W : 280.32 Pubchem ID :92934
Synonyms :
Firefly luciferin;Beetle Luciferin;D-(-)-Luciferin
Chemical Name :(S)-2-(6-Hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid

Calculated chemistry of [ 2591-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 75.29
TPSA : 136.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.45
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 1.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.169 mg/ml ; 0.000601 mol/l
Class : Soluble
Log S (Ali) : -4.73
Solubility : 0.00524 mg/ml ; 0.0000187 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.866 mg/ml ; 0.00309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.68

Safety of [ 2591-17-5 ]

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 [ 2591-17-5 ]

* 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 [ 2591-17-5 ]

[ 2591-17-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 349-46-2 ]
  • [ 939-69-5 ]
  • [ 2591-17-5 ]
  • 2
  • [ 32443-99-5 ]
  • [ 939-69-5 ]
  • [ 2591-17-5 ]
YieldReaction ConditionsOperation in experiment
22.76g With potassium carbonate; In methanol; for 8h;Inert atmosphere; Under an inert gas atmosphere, the 100 ml methanol is added to the above-mentioned product 1 in, stirring to dissolve, weighing D-cysteine hydrochloride monohydrate 23g (130.93mmol) is added to the above-mentioned system, lucifugous conditions adding anhydrous potassium carbonate 36.2g (261.86mmol), stirring 8 hours. After the reaction, the methanol is removed under reduced pressure, the concentration of 10percent aqueous solution of hydrochloric acid for pH adjustment system 2, a solid precipitated, filtered, the filter cake is washed with water 200 ml water back-washing 3 times, filtering the white solid obtained, the final product is obtained by freezing and drying 22.76g (93percent, m.p.187-188 °C, nuclear magnetism hydrogen spectrogram see Figure 2).
  • 3
  • [ 884-22-0 ]
  • [ 2591-17-5 ]
  • 4
  • [ 921-01-7 ]
  • [ 939-69-5 ]
  • [ 2591-17-5 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In water; at 20℃; for 3h; General procedure: The hydroxy- or methoxycarbonitrile derivative (1 eq) was added to the cysteine derivative (1.05 eq) and sodium carbonate (3 eq) in 5 ml water. The mixture was stirred at room temperature for three hours before addition of dilute HCl (1 M) to pH ? 3.5 - 4.0. The product was isolated by extraction with diethyl ether, washed by water, followed by evaporation
  • 6
  • [ 2591-17-5 ]
  • [ 68957-94-8 ]
  • C20H28N2O9P3S2(1-) [ No CAS ]
  • 7
  • [ 939-69-5 ]
  • C14H12N2O4S2 [ No CAS ]
  • C14H14N2O5S2 [ No CAS ]
  • [ 2591-17-5 ]
  • 8
  • [ 52-89-1 ]
  • [ 939-69-5 ]
  • [ 2591-17-5 ]
YieldReaction ConditionsOperation in experiment
86% D-Cysteine hydrochloride monohydrate (30.0 mg, 0.171 mmcl, 1.04 eq) and 2-cyano-6-hydroxy- benzothiazole (29.0 mg, 0.163 mmol, 1 eq) were dissolved in 2:1 MeOH:H20 (1 mL). The resultingsolution was allowed to stir at room temperature for 5 mm under a nitrogen atmosphere, after which potassium carbonate (23.0 mg, 0.164 mmol 1.01 eq) was added. The resulting bright yellow-green solution was allowed to stir for an additional 20 mm, at room temperature, while maintaining the inert atmosphere. Upon consumption of <strong>[939-69-5]2-cyano-6-hydroxybenzothiazole</strong>, as evidenced by TLC analysis, the methanol was removed in vacuo and the remaining aqueoussolution cooled to 0 °C and acidified to pH 3 with 3 M HCI. The aqueous layer was then extracted with EtOAc (5 x 10 mL) and the combined organ ics were dried over Na2SO4, filtered, concentrated in vacuo and purified with column chromatography 3:6:1 DCM:EtOAc:MeOH to provide D-luciferin as a pale yellow solid (39.0 mg, 86 percent). [c]ObS = 290, DMF, c = 1 ([a]1. = -34°, DMF, c = 1). Mp:197-199°C (lit. 196 °C).3 1H-NMR (400 MHz, MeOD) (57.93 (1H, d, J= 8.9 Hz, H-7), 7.35 (iH, d,J= 2.3 Hz, H-b), 7.10 (1H, dd, J= 8.9, 2.3 Hz, H-8), 5.40 (iH, appt, J= 9.0 Hz, H-2), 3.79 (2H, m, H-3) ppm. 13C-NMR (100.6 MHz, CDCI3) oe 172.1 (C-i), 166.2 (C-4), 157.6 (C-9), 157.1 (C-5), 146.8 (C-6), 137.7 (C-il), 124.5 (C-7), 116.8 (C-b), 105.9 (C-8), 78.2 (C-2), 34.5 (C-3) ppm. HAMS (ESI+): m/zCalculated for C11H8N20352 [M+Na] 302.9874, found 302.9868.
80% With potassium carbonate; In methanol; dichloromethane; water; for 0.166667h;Cooling with ice; <strong>[939-69-5]2-cyano-6-hydroxybenzothiazole</strong> (100 mg, 0.57 mmol) was dissolved in DCM:MeOH = 2:3 (10 mL: 15 mL).And pass N2 to the solution.D-cysteine hydrochloride (136 mg, 0.86 mmol) and K2CO3 (119 mg, 0.86 mmol) were dissolved in DI H2O:MeOH = 1:1 (3 mL).The solution was added dropwise to the above <strong>[939-69-5]2-cyano-6-hydroxybenzothiazole</strong>, and the reaction was carried out in the ice bath for 10 min.After the reaction was completed, DCM and MeOH were distilled off under reduced pressure.The pH was then adjusted to 2-3 with a solution of hydrochloric acid (1M) and a yellow precipitate precipitated.The precipitate was filtered and washed with DI H 2 O until the pH became neutral to give D-luciferin crude product.By column chromatography (silica, DCM: MeOH: AcOH, 10:1:1 v/v/v)Purification gave 128 mg of a pale yellow solid.The yield was 80percent.
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