CAS RN: 79678-37-8
Benzoic acid, 3-(phenylmethoxy)-, methyl ester
- Product code: SSC-188776
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
79678-37-8 / methyl 3-phenylmethoxybenzoate
Basic Information
CAS
79678-37-8
Multi CAS
No
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
InChI
InChI=1S/C15H14O3/c1-17-15(16)13-8-5-9-14(10-13)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKey
VQEGUSMZKSIFJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.56
TPSA
35.53
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.2
Consensus LogP
2.98
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
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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