CAS RN: 1083-41-6
Butyl Gallate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-009634
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1083-41-6 / butyl 3,4,5-trihydroxybenzoate
BUTYL GALLATE | Butyl 3,4,5-trihydroxybenzoate | Progallin butyl
Basic Information
CAS
1083-41-6
Multi CAS
No
Molecular Formula
C11H14O5
Molecular Weight
226.230000
Exact Mass
226.084124
SMILES
CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3
InChIKey
XOPOEBVTQYAOSV-UHFFFAOYSA-N
Synonyms
BUTYL GALLATE
Butyl 3,4,5-trihydroxybenzoate
Progallin butyl
n-Butyl gallate
Gallic acid, butyl ester
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
56.63
TPSA
86.99
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
2.4
Consensus LogP
1.9
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble
ADME
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
