CAS RN: 115240-92-1
Benzenepropanoic acid, β-hydroxy-4-methoxy-α-methylene-, methyl ester
- Product code: SSC-014918
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
115240-92-1 / methyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
RefChem:356572 | Methyl beta-hydroxy-4-methoxy-alpha-methylenebenzenepropanoate | Methyl 2-(hydroxy(4-methoxyphenyl)methyl)acrylate
Basic Information
CAS
115240-92-1
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
SMILES
COC1=CC=C(C=C1)C(C(=C)C(=O)OC)O
InChI
InChI=1S/C12H14O4/c1-8(12(14)16-3)11(13)9-4-6-10(15-2)7-5-9/h4-7,11,13H,1H2,2-3H3
InChIKey
RUCJNHNMQXTVOS-UHFFFAOYSA-N
Synonyms
RefChem:356572
Methyl beta-hydroxy-4-methoxy-alpha-methylenebenzenepropanoate
Methyl 2-(hydroxy(4-methoxyphenyl)methyl)acrylate
MFCD30718695
2-(4-Methoxy-alpha-hydroxybenzyl)acrylic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.11
TPSA
55.76
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
1.5
Consensus LogP
1.42
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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