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CAS 288580-52-9 ethyl 2-(3-hydroxy-4-nitrophenyl)acetate molecular structure lightbox
CAS RN: 288580-52-9

ethyl 2-(3-hydroxy-4-nitrophenyl)acetate

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Batchno.20260516 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS288580-52-9
  • Purity/Analytical Methods: >99.0%
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288580-52-9 / ethyl 2-(3-hydroxy-4-nitrophenyl)acetate

Standard CAS: 288580-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
288580-52-9
Multi CAS
No
Molecular Formula
C10H11NO5
Molecular Weight
225.200000
Exact Mass
225.063722
InChI
InChI=1S/C10H11NO5/c1-2-16-10(13)6-7-3-4-8(11(14)15)9(12)5-7/h3-5,12H,2,6H2,1H3
InChIKey
RYWWXFRNYIQACB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.1
TPSA
89.67

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
2.1
Consensus LogP
1.58
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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

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