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 |
115595-28-3 / 4-hex-5-enoxybenzoic acid
4-(5-hexen-1-yloxy)Benzoic acid | RefChem:514748 | Benzoic acid, 4-(5-hexenyloxy)-
Basic Information
CAS
115595-28-3
Multi CAS
Yes
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
SMILES
C=CCCCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H16O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h2,6-9H,1,3-5,10H2,(H,14,15)
InChIKey
IBSMHZIMQAHZSK-UHFFFAOYSA-N
Synonyms
4-(5-hexen-1-yloxy)Benzoic acid
RefChem:514748
Benzoic acid, 4-(5-hexenyloxy)-
4-hex-5-enoxybenzoic Acid
4-(Hex-5-en-1-yloxy)benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.94
TPSA
46.53
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
4.1
Consensus LogP
3.32
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly 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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
2,5-PyriMidinedicarboxylic acid, 5-Methyl ester
- CAS RN: 115600-17-4
- Product Code: starshine_CAS115600-17-4
- Purity/Analytical method: >99.0%
-
3-butyryl-4-(2-methylphenylamino)-8-methoxyquinoline
- CAS RN: 115607-61-9
- Product Code: starshine_CAS115607-61-9
- Purity/Analytical method: >99.0%
-
3-Butyryl-8-Methoxyquinolin-4(1H)-one
- CAS RN: 115607-75-5
- Product Code: starshine_CAS115607-75-5
- Purity/Analytical method: >99.0%
-
-
CINNAMYLISOFERULATE
- CAS RN: 115610-31-6
- Product Code: starshine_CAS115610-31-6
- Purity/Analytical method: >99.0%
-
(2,3-Dihydro-3-oxo-4H-benzo[b][1,4]oxazin-4-yl)acetonitrile, 4-(Cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine
- CAS RN: 115615-02-6
- Product Code: SSC-015376
![CAS 115615-02-6 (2,3-Dihydro-3-oxo-4H-benzo[b][1,4]oxazin-4-yl)acetonitrile, 4-(Cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115615-02-6.gif)