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[ CAS No. 2491-18-1 ] {[proInfo.proName]}

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Chemical Structure| 2491-18-1
Chemical Structure| 2491-18-1
Structure of 2491-18-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2491-18-1 ]

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Product Details of [ 2491-18-1 ]

CAS No. :2491-18-1 MDL No. :MFCD00012491
Formula : C6H14ClNO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :MEVUPUNLVKELNV-JEDNCBNOSA-N
M.W : 199.70 Pubchem ID :11435579
Synonyms :
Chemical Name :(S)-Methyl 2-amino-4-(methylthio)butanoate hydrochloride

Calculated chemistry of [ 2491-18-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.5
TPSA : 77.62 ?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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 7.78 mg/ml ; 0.0389 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 1.07 mg/ml ; 0.00536 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.94
Solubility : 22.7 mg/ml ; 0.114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 2491-18-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2491-18-1 ]

* 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.

  • Upstream synthesis route of [ 2491-18-1 ]
  • Downstream synthetic route of [ 2491-18-1 ]

[ 2491-18-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108-24-7 ]
  • [ 2491-18-1 ]
  • [ 35671-83-1 ]
YieldReaction ConditionsOperation in experiment
94% at 20℃; Cooling with ice In a typical reaction, 73 mL of acetic anhydride (780 mmol) and 63 mL pyridine (780 mmol) were combined in a round-bottomed flask and chilled on ice. After 5-10 min, 8.6 g (100 mmol) l-methionine methyl ester HCl were added and the reaction mixture was allowed to slowly return to room temperature overnight. The next morning, the reaction was quenched with cold water and extracted four times with 75 mL of methylene chloride. The extracts were then rinsed three times each with 1 M HCl, saturated sodium bicarbonate solution, and water. The extracts were then dried over MgSO4, filtered, and evaporated under reduced pressure, yielding a yellow oil which crystallized upon standing. The crude product was recrystallized in ethyl ether at -20 °C. Crystals (19.3 g, 94 mmol, 94percent) were isolated by vacuum filtration. Mp = 41.7-42.4 °C. 1H NMR ([2H]-chloroform, TMS = 0.0 ppm): δ 1.86-2.20 (m, 2H), δ 2.00 (s, 3H), δ 2.05 (s, 3H), δ 2.45-2.60 (m, 2H), δ 3.75 (s, 3H), δ 4.62-4.70 (m, 1H), δ 6.13-6.19 (bd, 1H).
Reference： [1] Tetrahedron Asymmetry, 2011, vol. 22, # 3, p. 283 - 293
[2] Chemical and pharmaceutical bulletin, 1986, vol. 34, # 3, p. 986 - 998
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