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[ CAS No. 657-84-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 657-84-1
Chemical Structure| 657-84-1
Structure of 657-84-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 657-84-1 ]

CAS No. :657-84-1 MDL No. :MFCD00064388
Formula : C7H7NaO3S Boiling Point : -
Linear Structure Formula :- InChI Key :KVCGISUBCHHTDD-UHFFFAOYSA-M
M.W : 194.18 Pubchem ID :3720192
Synonyms :

Calculated chemistry of [ 657-84-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.42
TPSA : 65.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
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) : -7.71
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : -0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 2.04 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 2.1 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.44 mg/ml ; 0.00741 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 657-84-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 657-84-1 ]

* 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 [ 657-84-1 ]
  • Downstream synthetic route of [ 657-84-1 ]

[ 657-84-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 657-84-1 ]
  • [ 138-41-0 ]
Reference: [1] Patent: DE873840, 1951, ,
[2] Patent: US2664439, 1952, ,
  • 2
  • [ 91817-01-5 ]
  • [ 50-00-0 ]
  • [ 14752-66-0 ]
  • [ 657-84-1 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 22, p. 4152 - 4157
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