Home Cart 0 Sign in  

[ CAS No. 13865-19-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13865-19-5
Chemical Structure| 13865-19-5
Structure of 13865-19-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 13865-19-5 ]

Related Doc. of [ 13865-19-5 ]

Alternatived Products of [ 13865-19-5 ]

Product Details of [ 13865-19-5 ]

CAS No. :13865-19-5 MDL No. :MFCD00082185
Formula : C5H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DLZVZNAPRCRXEG-UHFFFAOYSA-N
M.W : 116.12 Pubchem ID :83779
Synonyms :

Calculated chemistry of [ 13865-19-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.63
TPSA : 43.37 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) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : -0.52
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.03
Solubility : 125.0 mg/ml ; 1.08 mol/l
Class : Highly soluble
Log S (Ali) : 0.08
Solubility : 139.0 mg/ml ; 1.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.66
Solubility : 25.4 mg/ml ; 0.219 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 13865-19-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13865-19-5 ]

* 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 [ 13865-19-5 ]
  • Downstream synthetic route of [ 13865-19-5 ]

[ 13865-19-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 62435-72-7 ]
  • [ 13865-19-5 ]
  • [ 13192-04-6 ]
Reference: [1] Technology Reports of the Osaka University, 1957, vol. 7, p. 177,182
[2] Kogyo Kagaku Zasshi, 1955, vol. 58, p. 806[3] Technology Reports of the Osaka University, 1957, vol. 7, p. 177,181
  • 2
  • [ 7647-01-0 ]
  • [ 62435-72-7 ]
  • [ 13865-19-5 ]
  • [ 13192-04-6 ]
Reference: [1] Technology Reports of the Osaka University, 1957, vol. 7, p. 177,182
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 13865-19-5 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 3946-32-5

[ 3946-32-5 ]

8-Methoxy-8-oxooctanoic acid

Similarity: 0.95

Chemical Structure| 34957-73-8

[ 34957-73-8 ]

Methyl 9-hydroxynonanoate

Similarity: 0.95

Chemical Structure| 1732-09-8

[ 1732-09-8 ]

Dimethyl octanedioate

Similarity: 0.95

Chemical Structure| 1501-27-5

[ 1501-27-5 ]

5-Methoxy-5-oxopentanoic acid

Similarity: 0.95

Chemical Structure| 1732-08-7

[ 1732-08-7 ]

Dimethyl pimelate

Similarity: 0.95

Aldehydes

Chemical Structure| 6654-36-0

[ 6654-36-0 ]

Methyl 6-oxohexanoate

Similarity: 0.95

Chemical Structure| 1931-63-1

[ 1931-63-1 ]

Methyl 9-oxononanoate

Similarity: 0.95

Chemical Structure| 14811-73-5

[ 14811-73-5 ]

Methyl 9-Formylnonanoate

Similarity: 0.95

Chemical Structure| 10138-10-0

[ 10138-10-0 ]

Ethyl 4-oxobutanoate

Similarity: 0.91

Esters

Chemical Structure| 3946-32-5

[ 3946-32-5 ]

8-Methoxy-8-oxooctanoic acid

Similarity: 0.95

Chemical Structure| 34957-73-8

[ 34957-73-8 ]

Methyl 9-hydroxynonanoate

Similarity: 0.95

Chemical Structure| 1732-09-8

[ 1732-09-8 ]

Dimethyl octanedioate

Similarity: 0.95

Chemical Structure| 1501-27-5

[ 1501-27-5 ]

5-Methoxy-5-oxopentanoic acid

Similarity: 0.95

Chemical Structure| 1732-08-7

[ 1732-08-7 ]

Dimethyl pimelate

Similarity: 0.95