CAS RN: 38561-68-1
4-Octenedioic acid
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS38561-68-1
- Purity/Analytical Methods: >99.0%
38561-68-1 / oct-4-enedioic acid
Basic Information
CAS
38561-68-1
Multi CAS
Yes
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
InChI
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)/b2-1-
InChIKey
LQVYKEXVMZXOAH-UPHRSURJSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.88
TPSA
74.6
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
0.5
Consensus LogP
0.96
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
3-PERFLUORODECYL-1,2-EPOXYPROPANE
- CAS RN: 38565-54-7
- Product Code: starshine_CAS38565-54-7
- Purity/Analytical method: >99.0%
-
H-ILE-TYR-OH
- CAS RN: 38579-21-4
- Product Code: starshine_CAS38579-21-4
- Purity/Analytical method: >99.0%
-
LYS-TRP-LYS ACETATE
- CAS RN: 38579-27-0
- Product Code: starshine_CAS38579-27-0
- Purity/Analytical method: >99.0%
-
-
-
N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
- CAS RN: 38583-51-6
- Product Code: SSC-146221
![CAS 38583-51-6 N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/38583-51-6.gif)