CAS RN: 287119-83-9
2-(2-Methyl-5-nitrophenyl)aceticacid
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.20260206 | 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS287119-83-9
- Purity/Analytical Methods: >99.0%
287119-83-9 / 2-(2-methyl-5-nitrophenyl)acetic acid
Basic Information
CAS
287119-83-9
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C9H9NO4/c1-6-2-3-8(10(13)14)4-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
JCSRJKWRJVUXSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.17
TPSA
80.44
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
2
Consensus LogP
1.63
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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