CAS RN: 108593-44-8
3-METHOXY-5-METHYL-BENZOIC ACID METHYL ESTER
- Product code: SSC-009840
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
108593-44-8 / methyl 3-methoxy-5-methylbenzoate
Methyl 3-methoxy-5-methylbenzoate | DTXSID70550749 | RefChem:355082
Basic Information
CAS
108593-44-8
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
CC1=CC(=CC(=C1)OC)C(=O)OC
InChI
InChI=1S/C10H12O3/c1-7-4-8(10(11)13-3)6-9(5-7)12-2/h4-6H,1-3H3
InChIKey
QPZNMWJDXUEMOJ-UHFFFAOYSA-N
Synonyms
Methyl 3-methoxy-5-methylbenzoate
DTXSID70550749
RefChem:355082
DTXCID10501533
3-Methoxy-5-methyl-benzoic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.07
TPSA
35.53
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
2.1
Consensus LogP
1.82
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.55
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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