CAS RN: 110361-77-8
Methyl 2,3,5-triMethoxybenzoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260523 | 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS110361-77-8
- Purity/Analytical Methods: >99.0%
110361-77-8 / methyl 2,3,5-trimethoxybenzoate
methyl 2,3,5-trimethoxybenzoate | Benzoic acid, 2,3,5-trimethoxy-, methyl ester | ghl.PD_Mitscher_leg0.1014
Basic Information
CAS
110361-77-8
Multi CAS
No
Molecular Formula
C11H14O5
Molecular Weight
226.230000
Exact Mass
226.084124
SMILES
COC1=CC(=C(C(=C1)OC)OC)C(=O)OC
InChI
InChI=1S/C11H14O5/c1-13-7-5-8(11(12)16-4)10(15-3)9(6-7)14-2/h5-6H,1-4H3
InChIKey
RPUPNUZGTZGLRS-UHFFFAOYSA-N
Synonyms
methyl 2,3,5-trimethoxybenzoate
Benzoic acid, 2,3,5-trimethoxy-, methyl ester
ghl.PD_Mitscher_leg0.1014
SCHEMBL644055
DTXSID301253227
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
57.44
TPSA
53.99
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.7
Consensus LogP
1.51
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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