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[ CAS No. 107-35-7 ] {[proInfo.proName]}

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Chemical Structure| 107-35-7
Chemical Structure| 107-35-7
Structure of 107-35-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 107-35-7 ]

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Product Details of [ 107-35-7 ]

CAS No. :107-35-7 MDL No. :MFCD00008197
Formula : C2H7NO3S Boiling Point : -
Linear Structure Formula :H2NCH2CH2SO3H InChI Key :XOAAWQZATWQOTB-UHFFFAOYSA-N
M.W : 125.15 Pubchem ID :1123
Synonyms :
2-Aminoethanesulfonic acid;β-Aminoethylsulfonic Acid;β-Aminoethylsulfonic Acid, NSC 32428, Taurine;NSC 32428
Chemical Name :2-Aminoethanesulfonic Acid

Calculated chemistry of [ 107-35-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 24.97
TPSA : 88.77 ?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) : -9.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.28
Log Po/w (XLOGP3) : -4.11
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : -1.51
Log Po/w (SILICOS-IT) : -1.18
Consensus Log Po/w : -1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 2.11
Solubility : 16000.0 mg/ml ; 127.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.85
Solubility : 88500.0 mg/ml ; 707.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.36
Solubility : 288.0 mg/ml ; 2.3 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 107-35-7 ]

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 [ 107-35-7 ]

* 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 [ 107-35-7 ]

[ 107-35-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 926-39-6 ]
  • [ 107-35-7 ]
YieldReaction ConditionsOperation in experiment
88.1% 10051] These examples demonstrate the cyclic use of mother liquor in the preparation of taurine. Using the same one-liter autoclave, the starting materials given in the table were reacted at 120°C. for 18 hours. Afierwards, the solution is cooled to 10° C. to crystallize taurine and ammonium sulfate, which are filtered off and washed with a solution saturated with ammonium sulfate. The mother liquor ischarged with ammonium sulfite monohydrate and then adjusted to pH 7.2 with aqueous ammonium hydroxide. AES is then charged and pH rechecked and if necessary readjusted to 7.2 with ammonium hydroxide or dilute sulfuric acid. The results are shown in the following table.10052] The solid filtrate, comprised of taurine and ammonium sulfate, from each batch, is combined and stirred as a suspension in water to dissolve ammonium sulfate. After filtration, crude taurine is washed with water and recrystallized from deionized water. Yield: 379.7 g (81.0percent).10053] An additional 15.2 g (3.2percent) of taurine is recovered from the mother liquor afier recrystallization and separation of ammonium sulfate.
  • 2
  • [ 107-35-7 ]
  • [ 2921-57-5 ]
  • 21-<<4-<(2-sulfoethyl)amino>-1,4-dioxobutyl>oxy>-11β,17-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione sodium salt [ No CAS ]
  • 3
  • [ 2346-00-1 ]
  • [ 7647-01-0 ]
  • bromine water [ No CAS ]
  • [ 107-35-7 ]
  • 8
  • manganese(II) acetate hexahydrate [ No CAS ]
  • [ 107-35-7 ]
  • [ 32596-43-3 ]
  • Mn2(Lb)OH*H2O*CH3OH [ No CAS ]
  • 9
  • [ 926-39-6 ]
  • [ 141-43-5 ]
  • [ 107-35-7 ]
YieldReaction ConditionsOperation in experiment
85% With ammonium sulfate; sulfuric acid; ammonium sulfite monohydrate; In water; at 110℃; for 24h;pH 6.2 - 7.2;Autoclave; 10047] Into a one-liter autoclave equipped with a stirrer were charged 251 g of ammonium sulfite monohydrate, 40 g of ammonium sulfate, 15.3 g of MEA, and 300 mE of water. Afier the pH of the solution was adjusted to 7.2 with 6 N sulfuric acid, 106.7 g of AES was added. Afier the reaction was carried out at 110° C. under autogenous pressure for 24 hours, the pH was found to be 6.2.10048] HPEC analysis showed that the solution contains 79 g of taurine (85percent theoretical yield), 1.4 g ofunchangedAES (1.3percent), and 22.2 g of MEA.
  • 10
  • [ 926-39-6 ]
  • [ 111-42-2 ]
  • [ 107-35-7 ]
YieldReaction ConditionsOperation in experiment
78 g With ammonium sulfate; sulfuric acid; ammonium sulfite monohydrate; In water; at 110℃; for 24h;pH 6.2 - 7.2;Autoclave; 10047] Into a one-liter autoclave equipped with a stirrer were charged 251 g of ammonium sulfite monohydrate, 40 g of ammonium sulfate, 15.3 g of MEA, and 300 mE of water. Afier the pH of the solution was adjusted to 7.2 with 6 N sulfuric acid, 106.7 g of AES was added. Afier the reaction was carried out at 110° C. under autogenous pressure for 24 hours, the pH was found to be 6.2.10048] HPEC analysis showed that the solution contains 79 g of taurine (85percent theoretical yield), 1.4 g ofunchangedAES (1.3percent), and 22.2 g of MEA.10049] The reaction was carried the same as in Example 2,except diethanolamine was used in place of MEA.10050] HPEC analysis showed the reaction mixture contains 78 g of taurine (83percent yield), 2.5 g of unchanged AES(5.5percent), and 5.3 g (11.6percent) of MEA.
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