Home Cart 0 Sign in  
X

[ CAS No. 94159-31-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 94159-31-6
Chemical Structure| 94159-31-6
Chemical Structure| 94159-31-6
Structure of 94159-31-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 94159-31-6 ]

Related Doc. of [ 94159-31-6 ]

Alternatived Products of [ 94159-31-6 ]

Product Details of [ 94159-31-6 ]

CAS No. :94159-31-6 MDL No. :MFCD09032913
Formula : C10H15NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :GDRZNYCKSKHESZ-UHFFFAOYSA-N
M.W :213.30 Pubchem ID :3023838
Synonyms :

Calculated chemistry of [ 94159-31-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.6
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.37
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.76 mg/ml ; 0.00356 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.106 mg/ml ; 0.000499 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0881 mg/ml ; 0.000413 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 94159-31-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 94159-31-6 ]

* 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.

  • Downstream synthetic route of [ 94159-31-6 ]

[ 94159-31-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 25526-81-2 ]
  • [ 94159-31-6 ]
  • 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-butyryloxy-ethyl)-4-methyl-thiazolium; dipicrate [ No CAS ]
  • 2
  • [ 25526-81-2 ]
  • [ 94159-31-6 ]
  • 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-butyryloxy-ethyl)-4-methyl-thiazolium; dipicrolonate [ No CAS ]
  • 5
  • [ 25526-81-2 ]
  • [ 94159-31-6 ]
  • 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-butyryloxy-ethyl)-4-methyl-thiazolium; nitrate [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 94159-31-6 ]

Esters

Chemical Structure| 101426-31-7

[ 101426-31-7 ]

2-(4-Methylthiazol-5-yl)ethyl decanoate

Similarity: 0.99

Chemical Structure| 163266-17-9

[ 163266-17-9 ]

2-(4-Methylthiazol-5-yl)ethyl octanoate

Similarity: 0.99

Chemical Structure| 406727-23-9

[ 406727-23-9 ]

Ethyl 2-(4-Methyl-5-thiazolyl)acetate

Similarity: 0.94

Chemical Structure| 101426-31-7

[ 101426-31-7 ]

2-(4-Methylthiazol-5-yl)ethyl decanoate

Similarity: 0.99

Chemical Structure| 163266-17-9

[ 163266-17-9 ]

2-(4-Methylthiazol-5-yl)ethyl octanoate

Similarity: 0.99

Related Parent Nucleus of
[ 94159-31-6 ]

Thiazoles

Chemical Structure| 101426-31-7

[ 101426-31-7 ]

2-(4-Methylthiazol-5-yl)ethyl decanoate

Similarity: 0.99

Chemical Structure| 163266-17-9

[ 163266-17-9 ]

2-(4-Methylthiazol-5-yl)ethyl octanoate

Similarity: 0.99

Chemical Structure| 406727-23-9

[ 406727-23-9 ]

Ethyl 2-(4-Methyl-5-thiazolyl)acetate

Similarity: 0.94

Chemical Structure| 101426-31-7

[ 101426-31-7 ]

2-(4-Methylthiazol-5-yl)ethyl decanoate

Similarity: 0.99

Chemical Structure| 163266-17-9

[ 163266-17-9 ]

2-(4-Methylthiazol-5-yl)ethyl octanoate

Similarity: 0.99