Home Cart 0 Sign in  
X

[ CAS No. 2516-97-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2516-97-4
Chemical Structure| 2516-97-4
Chemical Structure| 2516-97-4
Structure of 2516-97-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2516-97-4 ]

Related Doc. of [ 2516-97-4 ]

Alternatived Products of [ 2516-97-4 ]

Product Details of [ 2516-97-4 ]

CAS No. :2516-97-4 MDL No. :MFCD00051843
Formula : C3H6O4S Boiling Point : -
Linear Structure Formula :- InChI Key :NYEHUAQIJXERLP-UHFFFAOYSA-N
M.W : 138.14 Pubchem ID :3732841
Synonyms :

Calculated chemistry of [ 2516-97-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.27
TPSA : 79.82 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) : -7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.12
Log Po/w (XLOGP3) : -0.8
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : -1.09
Log Po/w (SILICOS-IT) : -0.79
Consensus Log Po/w : -0.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.06
Solubility : 120.0 mg/ml ; 0.87 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 55.3 mg/ml ; 0.401 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.06
Solubility : 158.0 mg/ml ; 1.14 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 2516-97-4 ]

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

Application In Synthesis of [ 2516-97-4 ]

* 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 [ 2516-97-4 ]
  • Downstream synthetic route of [ 2516-97-4 ]

[ 2516-97-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 2516-97-4 ]
  • [ 4455-15-6 ]
YieldReaction ConditionsOperation in experiment
89% With hydrogenchloride In 1,4-dioxane for 16 h; Heating / reflux [0348] Method 14-1: Schemes 14a describes the synthesis of compound 72 of Formula IScheme 14aO O OMethanesulfonyl-acetic acid (69) (5 3 g, 38 4 mmol) was suspended in ethyl alcohol (5O mL) A 4M solution of HCl in dioxane (8 mL) was added The mixture stirred at reflux for 0 5 h, everything had dissolved at this point The mixture continued to stir at reflux for a total of 16 h Upon cooling, the solution was concentrated in vacuo to approximately 20 mL The oil was diluted with ethyl acetate (300 mL), washed with water (100 mL), brine (100 ml), dried over magnesium sulfate and concentrated in vacuo to a golden oil Purification by flash column chromatography (30percent ethyl acetate in hexanes, Merck silica gel 60, 40-63 μm) afforded the desired product, methanesulfonyl-acetic acid ethyl ester (70) (5 67 g, 34 12 mmol, 89 percent yield), as a <n="161"/>clear oil upon concentrating. 1HNMR (400 MHz, DMSO-d6) δ: 1.22 (3H, t, J= 7.0 Hz), 3.13 (3H, s), 4.17 (2H, quartet, J= 7.0 Hz), 4.38 (2H, s).
Reference: [1] Patent: WO2008/82725, 2008, A1, . Location in patent: Page/Page column 159-160
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2516-97-4 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 62020-09-1

[ 62020-09-1 ]

Methyl 2-(methylsulfonyl)acetate

Similarity: 0.85

Chemical Structure| 2580-77-0

[ 2580-77-0 ]

2,2'-Sulfonyldiethanol

Similarity: 0.76

Chemical Structure| 7484-34-6

[ 7484-34-6 ]

2,2'-(Ethane-1,2-diyldisulfonyl)diethanol

Similarity: 0.69

Chemical Structure| 645-83-0

[ 645-83-0 ]

3-(Methylsulfonyl)propanoic acid

Similarity: 0.62

Chemical Structure| 4727-41-7

[ 4727-41-7 ]

2-(Dimethylsulfonio)acetate

Similarity: 0.61

Carboxylic Acids

Chemical Structure| 645-83-0

[ 645-83-0 ]

3-(Methylsulfonyl)propanoic acid

Similarity: 0.62

Chemical Structure| 13129-21-0

[ 13129-21-0 ]

Thietane-3-carboxylic acid 1,1-dioxide

Similarity: 0.55

Chemical Structure| 64096-87-3

[ 64096-87-3 ]

Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

Similarity: 0.55

Sulfones

Chemical Structure| 62020-09-1

[ 62020-09-1 ]

Methyl 2-(methylsulfonyl)acetate

Similarity: 0.85

Chemical Structure| 2580-77-0

[ 2580-77-0 ]

2,2'-Sulfonyldiethanol

Similarity: 0.76

Chemical Structure| 7484-34-6

[ 7484-34-6 ]

2,2'-(Ethane-1,2-diyldisulfonyl)diethanol

Similarity: 0.69

Chemical Structure| 22524-35-2

[ 22524-35-2 ]

3-Hydroxythietane 1,1-dioxide

Similarity: 0.63

Chemical Structure| 645-83-0

[ 645-83-0 ]

3-(Methylsulfonyl)propanoic acid

Similarity: 0.62