CAS RN: 5445-26-1
Ethyl 4-Nitrophenylacetate
Product Availability
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6 package records5 with current stock1 grade group
- Product code: SSC-162141
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 25g, 5g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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5445-26-1 / ethyl 2-(4-nitrophenyl)acetate
Basic Information
CAS
5445-26-1
Multi CAS
Yes
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
InChI
InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
InChIKey
DWDRNKYLWMKWTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
53.43
TPSA
69.44
LogP / Solubility
WLOGP
1.7
MLOGP
1.5
XLogP3
2.1
Consensus LogP
1.77
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.79
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
1.5
