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[ CAS No. 1735-13-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1735-13-3
Chemical Structure| 1735-13-3
Chemical Structure| 1735-13-3
Structure of 1735-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1735-13-3 ]

CAS No. :1735-13-3 MDL No. :MFCD07377057
Formula : C10H8O2S Boiling Point : -
Linear Structure Formula :- InChI Key :OCANRQFAJMJHTR-UHFFFAOYSA-N
M.W : 192.23 Pubchem ID :605988
Synonyms :

Calculated chemistry of [ 1735-13-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.75
TPSA : 65.54 Ų

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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0653 mg/ml ; 0.00034 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0119 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.151 mg/ml ; 0.000783 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1735-13-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1735-13-3 ]

* 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 [ 1735-13-3 ]
  • Downstream synthetic route of [ 1735-13-3 ]

[ 1735-13-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1735-13-3 ]
  • [ 14315-11-8 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 52, p. 9645 - 9647
  • 2
  • [ 146137-98-6 ]
  • [ 1735-13-3 ]
YieldReaction ConditionsOperation in experiment
189 mg With lithium hydroxide monohydrate In methanol; water at 80℃; for 2 h; A mixture of 203 mg of methyl 4-methylbenzo[b]thiophene-2-carboxylate, 50 mg of lithium hydroxide monohydrate,2 ml of water, and 6 ml of methanol was stirred for 2 hours at 80°C. The reaction mixture was concentrated underreduced pressure, water was added to the residues, and the residue was washed three times with tert-butyl methylether. Concentrated hydrochloric acid was added to the aqueous layer, and then extraction was performed for threetimes by using tert-butyl methyl ether. The collected organic layer was washed with saturated saline, dried over magnesiumsulfate, and then concentrated under reduced pressure, thereby obtaining 189 mg of 4-methylbenzo[b]thiophene-2-carboxylic acid (hereinafter, described as a "compound 20 of the present invention").1H-NMR (CDCl3) δ: 8.25 (s, 1H), 7.73-7.71 (m, 1H), 7.40-7.38 (m, 1H), 7.22-7.20 (m, 1H), 2.66 (s, 3H).
Reference: [1] Patent: EP2926660, 2015, A1, . Location in patent: Paragraph 0277; 0278
  • 3
  • [ 360575-29-7 ]
  • [ 1735-13-3 ]
Reference: [1] Patent: EP2926660, 2015, A1,
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