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[ CAS No. 1194-87-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1194-87-2
Chemical Structure| 1194-87-2
Structure of 1194-87-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1194-87-2 ]

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Product Details of [ 1194-87-2 ]

CAS No. :1194-87-2 MDL No. :MFCD00079617
Formula : C6H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :BVGBBSAQOQTNGF-YFKPBYRVSA-N
M.W : 157.19 Pubchem ID :16220058
Synonyms :
Chemical Name :(S)-2-Amino-2-(thiophen-3-yl)acetic acid

Calculated chemistry of [ 1194-87-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.57
TPSA : 91.56 ?2

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) : -8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : -2.02
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : -2.46
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : -0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.22
Solubility : 261.0 mg/ml ; 1.66 mol/l
Class : Highly soluble
Log S (Ali) : 0.62
Solubility : 659.0 mg/ml ; 4.19 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.72
Solubility : 30.2 mg/ml ; 0.192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 1194-87-2 ]

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 [ 1194-87-2 ]

* 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 [ 1194-87-2 ]

[ 1194-87-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1194-87-2 ]
  • [ 1142952-26-8 ]
YieldReaction ConditionsOperation in experiment
Intermediate 5: (2S)-2-Amino-2-(3-thienyl)ethanamide; (2S)-Amino(3-thienyl)ethanoic acid (100mg) was dissolved in methanolic hydrochloric acid (1.25M, 5mL) and the solution left at room temperature for 3 days and then evaporated under a stream of nitrogen. The residue was treated with ammonium hydroxide (0.88d, 1 mL) in a sealed microwave vessel at 1000C for 10min and then cooled. Evaporation under a stream of nitrogen gave a residue which was <n="46"/>dissolved in methanol:dichloromethane (1 :1 ) and passed through a 1g aminopropyl cartridge. Evaporation of the eluent afforded impure title compound which was used without further purification.1H-NMR: (MeOD, 400 MHz) delta 7.68 (dd, 1 H), 7.54 (dd, 1 H), 7.24 (dd, 1 H)1 5.15 (s,1 H).
  • 2
  • [ 1194-87-2 ]
  • C6H7NOS [ No CAS ]
  • 3
  • [ 1194-87-2 ]
  • C13H22N2O2S [ No CAS ]
  • 4
  • [ 1194-87-2 ]
  • [ 1391629-14-3 ]
  • 5
  • [ 1194-87-2 ]
  • [ 1391629-13-2 ]
  • 6
  • [ 1194-87-2 ]
  • [ 6638-79-5 ]
  • C8H12N2O2S [ No CAS ]
  • 7
  • [ 24424-99-5 ]
  • [ 1194-87-2 ]
  • (S)-2-((tert-butoxycarbonyl)amino)-2-(thiophen-3-yl)acetic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In 1,4-dioxane; at 0 - 20℃; To respective amine compound (6.1 mmol) in dioxane (6 mL) and NaOH solution(0.5 M, 12 mL) was added slowly solution of di-tert-butyl dicarbonate (6.7 mmol) indioxane (6 mL) at 0C. The reaction mixture was warmed to RT and stirred overnight. The reaction mixture was then washed with hexanes (10 mL). The separated water layer was acidified using saturated solution of citric acid and extracted with ethyl acetate (3 x 15 mL). The organic layer was washed with brine, separated, dried over sodium sulfateand concentrated to give Boc protected amine compound as off-white solid (65-90%).
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