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[ CAS No. 2060-64-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2060-64-2
Chemical Structure| 2060-64-2
Structure of 2060-64-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2060-64-2 ]

CAS No. :2060-64-2 MDL No. :MFCD04974042
Formula : C9H6O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :SNBYTKLWZRHESA-UHFFFAOYSA-N
M.W : 178.21 Pubchem ID :2795444
Synonyms :

Calculated chemistry of [ 2060-64-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.78
TPSA : 65.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.147 mg/ml ; 0.000823 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0402 mg/ml ; 0.000226 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.344 mg/ml ; 0.00193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 2060-64-2 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2060-64-2 ]

* 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 [ 2060-64-2 ]

[ 2060-64-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2060-64-2 ]
  • [ 20532-34-7 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃;Inert atmosphere; To a solution of benzo[b]thiophene-5-carboxylic acid (LXIX) (0.9 g, 5.1 mmol) in THF (20 mL) was added LAH (0.28 g, 7 mmol) in portions at 0 C. under nitrogen atmosphere. The reaction was quenched by water, washed with 20% aq. NaOH (4 mL) and extracted with EtOAc. The EtOAc phase was concentrated in vacuo to give the crude benzo[b]thiophen-5-ylmethanol (LXX) as yellow solid. (1 g, used without further purification) ESIMS found C9H8OS m/z 165.0 (M+H).
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