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[ CAS No. 90030-48-1 ] {[proInfo.proName]}

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Chemical Structure| 90030-48-1
Chemical Structure| 90030-48-1
Structure of 90030-48-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90030-48-1 ]

CAS No. :90030-48-1 MDL No. :MFCD07776796
Formula : C4H7NaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :YICFALDKKMHFLT-UHFFFAOYSA-M
M.W : 174.15 Pubchem ID :23665669
Synonyms :

Calculated chemistry of [ 90030-48-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.62
TPSA : 85.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : -7.19
Log Po/w (XLOGP3) : -0.78
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : -0.54
Log Po/w (SILICOS-IT) : -1.09
Consensus Log Po/w : -1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.16
Solubility : 119.0 mg/ml ; 0.685 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 50.2 mg/ml ; 0.288 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.19
Solubility : 112.0 mg/ml ; 0.643 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.98

Safety of [ 90030-48-1 ]

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

Application In Synthesis of [ 90030-48-1 ]

* 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 [ 90030-48-1 ]
  • Downstream synthetic route of [ 90030-48-1 ]

[ 90030-48-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 502635-00-9 ]
  • [ 90030-48-1 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 47, p. 8479 - 8483
  • 2
  • [ 15441-07-3 ]
  • [ 90030-48-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 16, p. 4144 - 4147
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