CAS RN: 212189-48-5
METHYL 3-(4-NITROPHENOXY)BENZOATE
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: SSC-101353
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 | Hong Kong | Inquiry |
212189-48-5 / methyl 3-(4-nitrophenoxy)benzoate
Basic Information
CAS
212189-48-5
Multi CAS
No
Molecular Formula
C14H11NO5
Molecular Weight
273.240000
Exact Mass
273.063722
SMILES
COC(=O)C1=CC(=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c1-19-14(16)10-3-2-4-13(9-10)20-12-7-5-11(6-8-12)15(17)18/h2-9H,1H3
InChIKey
XLZUUZMFAKIMLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
70.95
TPSA
78.67
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.13
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
1.5
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