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[ CAS No. 15579-00-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15579-00-7
Chemical Structure| 15579-00-7
Structure of 15579-00-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15579-00-7 ]

CAS No. :15579-00-7 MDL No. :MFCD07357249
Formula : C5H11NO2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :HMMFDEBVQNRZLJ-UHFFFAOYSA-N
M.W : 181.28 Pubchem ID :5195062
Synonyms :

Calculated chemistry of [ 15579-00-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.81
TPSA : 113.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : -2.81
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : -0.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.2
Solubility : 2890.0 mg/ml ; 15.9 mol/l
Class : Highly soluble
Log S (Ali) : 0.97
Solubility : 1700.0 mg/ml ; 9.38 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.73
Solubility : 33.4 mg/ml ; 0.184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 15579-00-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15579-00-7 ]

* 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.

  • Downstream synthetic route of [ 15579-00-7 ]

[ 15579-00-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 24424-99-5 ]
  • [ 15579-00-7 ]
  • [ 485800-27-9 ]
YieldReaction ConditionsOperation in experiment
40% With sodium hydrogencarbonate; In tetrahydrofuran; water; at 20℃; for 24h; Compound 16: Sodium bicarbonate (233 mg, 2.77 mmol),and di-tert-butyl dicarbonate (590 mg, 2.70 mmol) wereadded to a solution of 3-(2-aminoethyldisulfanyl)propanoicacid (220 mg, 1.21mmol) in water (2 mL) and THF (2 mL).The reaction mixture was stirred for 24 h at room temperature and then lyophilized toremove water. The residualresidue was purified by flash column chromatography eluting with n-hexane/ethyl acetate/acetic acid (40:10:1 to10:10:1, v/v/v) to produce compound 15 (40%). HRMS(ESI): [M+H]+calculated for C10H19NO4S2: m/z= 281.0755;found: m/z= 281.0763.To a solution of compound 5(25.5 mg, 0.0522 mmol) in1,4-dioxane (2 mL) were added compound 15(14.7 mg,0.0522 mmol), HATU (60 mg, 0.153 mmol) and diisopropylethylamine (26 mg, 0.201mmol). The reaction mixturewas stirred for 24 h at room temperature, and 1,4-dioxanewas then removed. The resulting residue was purified byflash column chromatography eluting with methylene chloride/methanol (20:1 to 4:1, v/v) to afford compound 16 (45%).HRMS (ESI): [M+H]+calculated for C26H47N5O7S3: m/z=638.2716; found: m/z= 638.2745
  • 2
  • [ 15579-00-7 ]
  • [ 114932-60-4 ]
  • C25H25NO3S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% With sodium hydrogencarbonate In water; N,N-dimethyl-formamide at 20℃; [0068] Compound XV (20mg, 0.1 lmmol) was dissolved in 1M NaHC03 (ImL) and was added to Pyrene-NHS (Compound X) (50mg, 0.13mmol) dissolved in DMF (25mL). The reaction mixture was stirred for 2h at room temperature. Solvents were removed in vacuo and purified using flash chromatography with 5%MeOH/DCM to obtain the product (16mg, 32%). 1H NMR (400 MHz, Methanol-d4) δ 2.15 (m, 2H), 2.36 (dt, J= 10.1, 7.1 Hz, 4H), 2.61 (d, J= 7.0 Hz, 2H), 2.81 (t, J = 6.7 Hz, 2H), 2.90 (t, J= 7.0 Hz, 2H), 3.48 (t, J= 6.7 Hz, 2H), 7.88 (d, J= 7.8 Hz, 1H), 7.94 - 8.04 (m, 3H), 8.09 - 8.19 (m, 4H).
  • 3
  • [ 15579-00-7 ]
  • [ 146998-31-4 ]
  • C20H24N4O3S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
25% With sodium hydrogencarbonate In water; N,N-dimethyl-formamide at 20℃; [0069] Compound XV (O.lg, 0.55mmol) was dissolved in 0.1M NaHC03 (6mL) and was added to Dabcyl-NHS (Compound IV) (0.2g, 0.55mmol) dissolved in DMF (25mL). The reaction mixture was stirred for 2h at room temperature. Solvents were removed in vacuo and purified using flash chromatography with to obtain the product (60mg, 25%). 1H NMR (400 MHz, Methanol-d4) δ 2.72 (t, J- 7.1 Hz, 2H), 2.98 (td, J= 7.0, 3.6 Hz, 4H), 3.11 (s, 6H), 3.72 (t, J= 6.9 Hz, 2H), 6.84 (d, J= 9.3 Hz, 2H), 7.82 - 7.88 (m, 4H), 7.92 - 7.96 (m, 2H). MS m/z 455.12(M+Na+).
  • 4
  • [ 60-23-1 ]
  • [ 107-96-0 ]
  • [ 15579-00-7 ]
YieldReaction ConditionsOperation in experiment
62% With dihydrogen peroxide; iron(II) sulfate; triethylamine In water at 0℃; for 6h; [0066] Disulfide Linker XV [0067] Cysteamine and mercaptopropionic acid were dissolved in water (40mL) and cooled to 0°C. Triethylamine (8.4mL, 60mmol) was added in to the reaction mixture. One crystal of FeS04 and 16% H202 (7mL) were added dropwise into the reaction mixture. pH was then adjusted to pH 2 with cone. HCl and stirred for 30mins at room temperature. After stirring, reaction mixture was filtered and washed with cold 0.01 N HCl. The filtrate was extracted with EtOAc (40mL). The aqueous phase was concentrated to 50mL and purified on a column of Amberlite IRC-50S ion-exchange resin (25g). Water (pH 5.5) was used to elute out the product (4.5g, 62%). 1H NMR (400 MHz, Deuterium Oxide) δ 2.87 (t, J= 6.8 Hz, 2H), 3.05 - 3.10 (m, 4H), 3.45 (t, J = 7.3 Hz, 2H).
18.7% Stage #1: Cysteamine; 3-mercaptopropionic acid In methanol; dichloromethane at 20℃; for 3h; Stage #2: With iodine In methanol; dichloromethane at 20℃; for 12h; 1.2 (2) 2 - ((2-aminoethyl) dithio) acetic acid(Compound C2) To a 100 mL eggplant flask was added 0.5 g (6.50 mmol) of 2-aminoethyl mercaptan, 15 mL of methanol and 15 mL of dichloromethane, and 2.8 mL (32.5 mmol) of mercaptopropionic acid was added in portions,Dissolved in methanol was then added with 0.25g (0.98mmol) of iodine was stirred at room temperature for 12 hours under reduced pressure to remove the solvent spin, high performance liquid chromatography to give the product as a white powder-like substance that is a yield of 18.7%.
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