Home Cart 0 Sign in  
X

[ CAS No. 818-88-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 818-88-2
Chemical Structure| 818-88-2
Chemical Structure| 818-88-2
Structure of 818-88-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 818-88-2 ]

Related Doc. of [ 818-88-2 ]

Alternatived Products of [ 818-88-2 ]
Product Citations

Product Details of [ 818-88-2 ]

CAS No. :818-88-2 MDL No. :MFCD00004439
Formula : C11H20O4 Boiling Point : -
Linear Structure Formula :CH3OOC(CH2)8COOH InChI Key :OSYQOBUUFRGFNG-UHFFFAOYSA-N
M.W : 216.27 Pubchem ID :69957
Synonyms :

Calculated chemistry of [ 818-88-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.05
TPSA : 63.6 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.726 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.017 mg/ml ; 0.0000788 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.574 mg/ml ; 0.00265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.88

Safety of [ 818-88-2 ]

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 [ 818-88-2 ]

* 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 [ 818-88-2 ]
  • Downstream synthetic route of [ 818-88-2 ]

[ 818-88-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4224-70-8 ]
  • [ 818-88-2 ]
  • [ 26825-90-1 ]
  • [ 106-79-6 ]
  • [ 1472-93-1 ]
  • [ 4101-68-2 ]
Reference: [1] Canadian Journal of Chemistry, 1964, vol. 42, p. 1788 - 1791
  • 2
  • [ 818-88-2 ]
  • [ 55362-80-6 ]
Reference: [1] Journal of Organic Chemistry, 1969, vol. 34, # 12, p. 3952 - 3958
  • 3
  • [ 818-88-2 ]
  • [ 72849-35-5 ]
Reference: [1] Journal of the Chemical Society, 1938, p. 444
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 818-88-2 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 34957-73-8

[ 34957-73-8 ]

Methyl 9-hydroxynonanoate

Similarity: 1.00

Chemical Structure| 1732-09-8

[ 1732-09-8 ]

Dimethyl octanedioate

Similarity: 1.00

Chemical Structure| 3903-40-0

[ 3903-40-0 ]

12-Methoxy-12-oxododecanoic acid

Similarity: 1.00

Chemical Structure| 627-91-8

[ 627-91-8 ]

Monomethyl adipate

Similarity: 1.00

Chemical Structure| 20291-40-1

[ 20291-40-1 ]

7-Methoxy-7-oxoheptanoic acid

Similarity: 1.00

Esters

Chemical Structure| 34957-73-8

[ 34957-73-8 ]

Methyl 9-hydroxynonanoate

Similarity: 1.00

Chemical Structure| 1732-09-8

[ 1732-09-8 ]

Dimethyl octanedioate

Similarity: 1.00

Chemical Structure| 3903-40-0

[ 3903-40-0 ]

12-Methoxy-12-oxododecanoic acid

Similarity: 1.00

Chemical Structure| 627-91-8

[ 627-91-8 ]

Monomethyl adipate

Similarity: 1.00

Chemical Structure| 20291-40-1

[ 20291-40-1 ]

7-Methoxy-7-oxoheptanoic acid

Similarity: 1.00

Carboxylic Acids

Chemical Structure| 3903-40-0

[ 3903-40-0 ]

12-Methoxy-12-oxododecanoic acid

Similarity: 1.00

Chemical Structure| 627-91-8

[ 627-91-8 ]

Monomethyl adipate

Similarity: 1.00

Chemical Structure| 2104-19-0

[ 2104-19-0 ]

Monomethyl Azelate

Similarity: 1.00

Chemical Structure| 20291-40-1

[ 20291-40-1 ]

7-Methoxy-7-oxoheptanoic acid

Similarity: 1.00

Chemical Structure| 2104-19-0

[ 2104-19-0 ]

Monomethyl Azelate

Similarity: 1.00