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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
108593-47-1 / methyl 3-ethoxybenzoate
methyl 3-ethoxybenzoate | MFCD00017263 | Benzoic acid, 3-ethoxy-, methyl ester
Basic Information
CAS
108593-47-1
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
CCOC1=CC=CC(=C1)C(=O)OC
InChI
InChI=1S/C10H12O3/c1-3-13-9-6-4-5-8(7-9)10(11)12-2/h4-7H,3H2,1-2H3
InChIKey
IFLQNIVRGRISMD-UHFFFAOYSA-N
Synonyms
methyl 3-ethoxybenzoate
MFCD00017263
Benzoic acid, 3-ethoxy-, methyl ester
METHYL3-ETHOXYBENZOATE
SCHEMBL644216
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.95
TPSA
35.53
LogP / Solubility
WLOGP
1.87
MLOGP
1.64
XLogP3
2.6
Consensus LogP
2.04
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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