CAS RN: 832738-16-6
2-(5-FORMYL-2-METHOXY-BENZYLOXY)-BENZOIC ACID METHYL ESTER
- Product code: SSC-191170
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
832738-16-6 / methyl 2-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
Basic Information
CAS
832738-16-6
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
InChI
InChI=1S/C17H16O5/c1-20-15-8-7-12(10-18)9-13(15)11-22-16-6-4-3-5-14(16)17(19)21-2/h3-10H,11H2,1-2H3
InChIKey
BLQPJLPCCQJARZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
80.5
TPSA
61.83
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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