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[ CAS No. 30433-91-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 30433-91-1
Chemical Structure| 30433-91-1
Structure of 30433-91-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 30433-91-1 ]

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Product Citations

Product Details of [ 30433-91-1 ]

CAS No. :30433-91-1 MDL No. :MFCD00051495
Formula : C6H9NS Boiling Point : No data available
Linear Structure Formula :H2NC2H4C4H3S InChI Key :HVLUYXIJZLDNIS-UHFFFAOYSA-N
M.W : 127.21 Pubchem ID :116521
Synonyms :

Calculated chemistry of [ 30433-91-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.8
TPSA : 54.26 ?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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 3.23 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 2.32 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.07 mg/ml ; 0.00839 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 30433-91-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2735
Hazard Statements:H314-H227 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 30433-91-1 ]

* 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 [ 30433-91-1 ]

[ 30433-91-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 5928-51-8 ]
  • [ 30433-91-1 ]
  • 2
  • [ 30433-91-1 ]
  • [ 161622-05-5 ]
  • [ 1370339-91-5 ]
YieldReaction ConditionsOperation in experiment
97% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; triethylamine; In dichloromethane; acetonitrile; at 20℃; General procedure: A mixture of 1 mmol (1 equiv.) of carboxylic acids, 1.4 mmol (1.4 equiv.) of amine, 552 mg (1.8 equiv.) of PyBOP and 2 mL of triethylamine was stirred overnight at room temperature in 40 ml of a 1:1 mixture of CH2Cl2 and CH3CN. After solvent evaporation, the crude product was purified by column chromatography on silica (CHCl3:CH3CH2OH = 9:1) resulting in yellow thick oil that slowly crystallized.
  • 3
  • [ 30433-91-1 ]
  • [ 32596-43-3 ]
  • [ 1628570-69-3 ]
  • 4
  • [ 30433-91-1 ]
  • [ 13612-34-5 ]
  • C16H19NOS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20℃; for 6h; General procedure: To a solution of 2-(3,4-dimethoxyphenyl)acetic acid 5 (0.77g, 3.93mmol) in CH2Cl2, 2-thiophene ethylamine (0.50g, 3.93mmol), EDC-HCl (N-ethyl-N?-(3-dimethylaminopropyl)carbodiimide hydrochloride, 1.13g, 5.90mmol), HOBt (hydroxybenzotriazole, 0.69g, 5.11mmol) and triethylamine (0.40g, 3.93mmol) were added. The mixture was stirred for 6hat room temperature, washed with water and brine, dried over Na2SO4, filtered, and concentrated. The residue was recrystallized from ethyl acetate to afford 6 (1.6g, 86percent) as a white solid.
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