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[ CAS No. 22951-96-8 ] {[proInfo.proName]}

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Chemical Structure| 22951-96-8
Chemical Structure| 22951-96-8
Structure of 22951-96-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22951-96-8 ]

CAS No. :22951-96-8 MDL No. :MFCD00064335
Formula : C7H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :WTOFYLAWDLQMBZ-LURJTMIESA-N
M.W : 171.22 Pubchem ID :146719
Synonyms :
L-3-(2-Thienyl)alanine

Calculated chemistry of [ 22951-96-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.38
TPSA : 91.56 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) : -8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : -1.69
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : -2.11
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.02
Solubility : 181.0 mg/ml ; 1.06 mol/l
Class : Highly soluble
Log S (Ali) : 0.28
Solubility : 326.0 mg/ml ; 1.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.13
Solubility : 12.7 mg/ml ; 0.0743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 22951-96-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22951-96-8 ]

* 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 [ 22951-96-8 ]
  • Downstream synthetic route of [ 22951-96-8 ]

[ 22951-96-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 22951-96-8 ]
  • [ 73495-10-0 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 22, p. 6988 - 6989
[2] Journal of Organic Chemistry, 2009, vol. 74, # 18, p. 6953 - 6959
  • 2
  • [ 18389-46-3 ]
  • [ 1124-65-8 ]
  • [ 73495-10-0 ]
  • [ 22951-96-8 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 61, p. 56412 - 56420
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