Home Cart 0 Sign in  
X

[ CAS No. 60563-13-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 60563-13-5
Chemical Structure| 60563-13-5
Chemical Structure| 60563-13-5
Structure of 60563-13-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 60563-13-5 ]

Related Doc. of [ 60563-13-5 ]

Alternatived Products of [ 60563-13-5 ]

Product Details of [ 60563-13-5 ]

CAS No. :60563-13-5 MDL No. :MFCD00009180
Formula : C11H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :AWPMWZHWVKXADV-UHFFFAOYSA-N
M.W : 210.23 Pubchem ID :108965
Synonyms :

Calculated chemistry of [ 60563-13-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.63
TPSA : 55.76 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.72 mg/ml ; 0.0177 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 3.48 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.302 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 60563-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 60563-13-5 ]

* 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 [ 60563-13-5 ]
  • Downstream synthetic route of [ 60563-13-5 ]

[ 60563-13-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 306-08-1 ]
  • [ 60563-13-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 22, p. 8092 - 8105
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 1, p. 299 - 302
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 16, p. 5227 - 5231
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 60563-13-5 ]

Aryls

Chemical Structure| 15964-79-1

[ 15964-79-1 ]

Methyl 2-(3,4-dimethoxyphenyl)acetate

Similarity: 0.96

Chemical Structure| 65976-77-4

[ 65976-77-4 ]

Ethyl 2-(3,5-dimethoxyphenyl)acetate

Similarity: 0.94

Chemical Structure| 14062-18-1

[ 14062-18-1 ]

Ethyl 2-(4-methoxyphenyl)acetate

Similarity: 0.94

Chemical Structure| 6836-21-1

[ 6836-21-1 ]

Ethyl 2-(7-methoxynaphthalen-1-yl)acetate

Similarity: 0.92

Chemical Structure| 18927-05-4

[ 18927-05-4 ]

Methyl 3-Methoxyphenylacetate

Similarity: 0.92

Ethers

Chemical Structure| 15964-79-1

[ 15964-79-1 ]

Methyl 2-(3,4-dimethoxyphenyl)acetate

Similarity: 0.96

Chemical Structure| 65976-77-4

[ 65976-77-4 ]

Ethyl 2-(3,5-dimethoxyphenyl)acetate

Similarity: 0.94

Chemical Structure| 14062-18-1

[ 14062-18-1 ]

Ethyl 2-(4-methoxyphenyl)acetate

Similarity: 0.94

Chemical Structure| 6836-21-1

[ 6836-21-1 ]

Ethyl 2-(7-methoxynaphthalen-1-yl)acetate

Similarity: 0.92

Chemical Structure| 18927-05-4

[ 18927-05-4 ]

Methyl 3-Methoxyphenylacetate

Similarity: 0.92

Esters

Chemical Structure| 15964-79-1

[ 15964-79-1 ]

Methyl 2-(3,4-dimethoxyphenyl)acetate

Similarity: 0.96

Chemical Structure| 65976-77-4

[ 65976-77-4 ]

Ethyl 2-(3,5-dimethoxyphenyl)acetate

Similarity: 0.94

Chemical Structure| 14062-18-1

[ 14062-18-1 ]

Ethyl 2-(4-methoxyphenyl)acetate

Similarity: 0.94

Chemical Structure| 6836-21-1

[ 6836-21-1 ]

Ethyl 2-(7-methoxynaphthalen-1-yl)acetate

Similarity: 0.92

Chemical Structure| 18927-05-4

[ 18927-05-4 ]

Methyl 3-Methoxyphenylacetate

Similarity: 0.92