CAS RN: 21086-49-7
(4-chloro-2-nitrophenoxy)acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250113 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21086-49-7
- Purity/Analytical Methods: >99.0%
21086-49-7 / 2-(4-chloro-2-nitrophenoxy)acetic acid
Basic Information
CAS
21086-49-7
Multi CAS
No
Molecular Formula
C8H6ClNO5
Molecular Weight
231.590000
Exact Mass
230.993450
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])OCC(=O)O
InChI
InChI=1S/C8H6ClNO5/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
JYCUJLCLZHPKMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.24
TPSA
89.67
LogP / Solubility
WLOGP
1.71
MLOGP
1.51
XLogP3
1.9
Consensus LogP
1.71
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.92
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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