Home Cart 0 Sign in  
X

[ CAS No. 91702-98-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 91702-98-6
Chemical Structure| 91702-98-6
Chemical Structure| 91702-98-6
Structure of 91702-98-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 91702-98-6 ]

Related Doc. of [ 91702-98-6 ]

Alternatived Products of [ 91702-98-6 ]

Product Details of [ 91702-98-6 ]

CAS No. :91702-98-6 MDL No. :MFCD00236751
Formula : C12H14O3S Boiling Point : -
Linear Structure Formula :- InChI Key :BCAAXVOKLXDSPD-UHFFFAOYSA-N
M.W : 238.30 Pubchem ID :9991796
Synonyms :

Calculated chemistry of [ 91702-98-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.01
TPSA : 79.67 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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.676 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0855 mg/ml ; 0.000359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.197 mg/ml ; 0.000828 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 91702-98-6 ]

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

Application In Synthesis of [ 91702-98-6 ]

* 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 [ 91702-98-6 ]
  • Downstream synthetic route of [ 91702-98-6 ]

[ 91702-98-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5669-19-2 ]
  • [ 507-09-5 ]
  • [ 91702-98-6 ]
YieldReaction ConditionsOperation in experiment
23.8 g at 30 - 60℃; 16.2 g of 2-benzylacrylic acid and 12.3 ml of thioacetic acid were were charged into a clean and dry R.B.flask and stirred at about 30°C for about 1 hour. The reaction mixture was heated to about 60°C and stirred for about 4 hours.The excess of thioacetic acid was distilled off completely to afford the title compound as residue. Yield: 23.8 g
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 15, p. 2461 - 2476
[2] Journal of Organic Chemistry, 2009, vol. 74, # 9, p. 3389 - 3393
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 20, p. 5614 - 5619
[4] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 602 - 608
[5] Magnetic Resonance in Chemistry, 2000, vol. 38, # 6, p. 468 - 471
[6] Pharmazie, 2006, vol. 61, # 12, p. 994 - 998
[7] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 1, p. 97 - 105
[8] Patent: US2006/46978, 2006, A1, . Location in patent: Page/Page column 6
[9] Patent: WO2013/98826, 2013, A1, . Location in patent: Page/Page column 10
[10] Journal of Medicinal Chemistry, 2014, vol. 57, # 13, p. 5748 - 5763
  • 2
  • [ 5669-19-2 ]
  • [ 91702-98-6 ]
Reference: [1] Patent: US4263293, 1981, A,
  • 3
  • [ 607-81-8 ]
  • [ 91702-98-6 ]
Reference: [1] Pharmazie, 2006, vol. 61, # 12, p. 994 - 998
  • 4
  • [ 616-75-1 ]
  • [ 91702-98-6 ]
Reference: [1] Pharmazie, 2006, vol. 61, # 12, p. 994 - 998
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 91702-98-6 ]

Aryls

Chemical Structure| 74431-50-8

[ 74431-50-8 ]

3-(Benzoylthio)-2-methylpropanoic acid

Similarity: 0.71

Chemical Structure| 884-33-3

[ 884-33-3 ]

2-Benzylsuccinic acid

Similarity: 0.67

Chemical Structure| 3972-36-9

[ 3972-36-9 ]

(S)-2-Benzylsuccinic acid

Similarity: 0.67

Chemical Structure| 27144-18-9

[ 27144-18-9 ]

3-(Tritylthio)propanoic acid

Similarity: 0.66

Chemical Structure| 5669-14-7

[ 5669-14-7 ]

2,2-Dimethyl-3-phenylpropanoic acid

Similarity: 0.65

Carboxylic Acids

Chemical Structure| 74431-50-8

[ 74431-50-8 ]

3-(Benzoylthio)-2-methylpropanoic acid

Similarity: 0.71

Chemical Structure| 884-33-3

[ 884-33-3 ]

2-Benzylsuccinic acid

Similarity: 0.67

Chemical Structure| 3972-36-9

[ 3972-36-9 ]

(S)-2-Benzylsuccinic acid

Similarity: 0.67

Chemical Structure| 27144-18-9

[ 27144-18-9 ]

3-(Tritylthio)propanoic acid

Similarity: 0.66

Chemical Structure| 5669-14-7

[ 5669-14-7 ]

2,2-Dimethyl-3-phenylpropanoic acid

Similarity: 0.65

Thioesters

Chemical Structure| 74431-50-8

[ 74431-50-8 ]

3-(Benzoylthio)-2-methylpropanoic acid

Similarity: 0.71

Chemical Structure| 938063-63-9

[ 938063-63-9 ]

Methyl 3-((2,2-dimethylbutanoyl)thio)propanoate

Similarity: 0.62