CAS RN: 118-41-2
3,4,5-Trimethoxybenzoic Acid
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260609 | 1ml | In stock | Inquiry |
- Product code: SSC-017850
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 100g, 25g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
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118-41-2 / 3,4,5-trimethoxybenzoic acid
3,4,5-TRIMETHOXYBENZOIC ACID | Eudesmic acid | Gallic acid trimethyl ether
Basic Information
CAS
118-41-2
Multi CAS
No
Molecular Formula
C10H12O5
Molecular Weight
212.200000
Exact Mass
212.068473
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)O
InChI
InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey
SJSOFNCYXJUNBT-UHFFFAOYSA-N
Synonyms
3,4,5-TRIMETHOXYBENZOIC ACID
Eudesmic acid
Gallic acid trimethyl ether
Trimethylgallic acid
Tri-O-methylgallic acid
Physical Properties
Melting Point
171 - 172 °C
Physical Description
Beige or white fine crystalline powder;
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.06
TPSA
64.99
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (59.8%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (59.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (58.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
