Home Cart 0 Sign in  

[ CAS No. 67-71-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 67-71-0
Chemical Structure| 67-71-0
Structure of 67-71-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 67-71-0 ]

Related Doc. of [ 67-71-0 ]

Alternatived Products of [ 67-71-0 ]

Product Details of [ 67-71-0 ]

CAS No. :67-71-0 MDL No. :MFCD00007566
Formula : C2H6O2S Boiling Point : -
Linear Structure Formula :- InChI Key :HHVIBTZHLRERCL-UHFFFAOYSA-N
M.W : 94.13 Pubchem ID :6213
Synonyms :
DMSO2;NSC 63345;MSM;Methylsulfonylmethane

Calculated chemistry of [ 67-71-0 ]

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 20.69
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : -0.4
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : -0.59
Log Po/w (SILICOS-IT) : -0.29
Consensus Log Po/w : 0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.17
Solubility : 63.4 mg/ml ; 0.674 mol/l
Class : Very soluble
Log S (Ali) : -0.03
Solubility : 88.0 mg/ml ; 0.935 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.49
Solubility : 30.5 mg/ml ; 0.324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 67-71-0 ]

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

Application In Synthesis of [ 67-71-0 ]

* 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 [ 67-71-0 ]
  • Downstream synthetic route of [ 67-71-0 ]

[ 67-71-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 459-56-3 ]
  • [ 67-71-0 ]
  • [ 405-99-2 ]
  • [ 350-40-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 41, p. 11092 - 11095[2] Angew. Chem., 2014, vol. 126, # 41, p. 11272 - 11275,4
  • 2
  • [ 67-71-0 ]
  • [ 1560893-80-2 ]
  • [ 24589-98-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2334 - 2356
  • 3
  • [ 67-71-0 ]
  • [ 618-83-7 ]
  • [ 46331-50-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 8, p. 3453 - 3459
Same Skeleton Products
Historical Records