![CAS 140918-54-3 4-[[8-[(1-Oxo-2-propenyl)oxy]octyl]oxy] benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/140918-54-3.gif)
CAS RN: 140918-54-3
4-[[8-[(1-Oxo-2-propenyl)oxy]octyl]oxy] benzoic acid
- Product code: SSC-051444
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
140918-54-3 / 4-(8-prop-2-enoyloxyoctoxy)benzoic acid
Basic Information
CAS
140918-54-3
Multi CAS
No
Molecular Formula
C18H24O5
Molecular Weight
320.400000
Exact Mass
320.162374
SMILES
C=CC(=O)OCCCCCCCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C18H24O5/c1-2-17(19)23-14-8-6-4-3-5-7-13-22-16-11-9-15(10-12-16)18(20)21/h2,9-12H,1,3-8,13-14H2,(H,20,21)
InChIKey
NILHWSPFJLBSCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.75
TPSA
72.83
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
4.4
Consensus LogP
3.87
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
Oxiranecarboxylic acid, 3-formyl-, ethyl ester, (2S-trans)- (9CI)
- CAS RN: 140925-20-8
- Product Code: SSC-051451
-
NSC5844
- CAS RN: 140926-75-6
- Product Code: starshine_CAS140926-75-6
- Purity/Analytical method: >99.0%
-
2-Azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid, phenylMethyl ester
- CAS RN: 140927-07-7
- Product Code: starshine_CAS140927-07-7
- Purity/Analytical method: >99.0%
-
benzyl 5-oxo-2aza-bicyclo[2.2.1]heptance-2-carboxylate
- CAS RN: 140927-13-5
- Product Code: SSC-051454
![CAS 140927-07-7 2-Azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid, phenylMethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/140927-07-7.gif)
![CAS 140927-13-5 benzyl 5-oxo-2aza-bicyclo[2.2.1]heptance-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/140927-13-5.gif)