CAS RN: 1226776-82-4
2-(2,6-Difluoro-4-nitrophenyl)propanoic Acid
- Product code: SSC-025777
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: 1g, 0.25g, 5g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1226776-82-4 / 2-(2,6-difluoro-4-nitrophenyl)propanoic acid
Basic Information
CAS
1226776-82-4
Multi CAS
No
Molecular Formula
C9H7F2NO4
Molecular Weight
231.150000
Exact Mass
231.034314
SMILES
CC(C1=C(C=C(C=C1F)[N+](=O)[O-])F)C(=O)O
InChI
InChI=1S/C9H7F2NO4/c1-4(9(13)14)8-6(10)2-5(12(15)16)3-7(8)11/h2-4H,1H3,(H,13,14)
InChIKey
BLZPGURBRHOGGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.06
TPSA
80.44
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
2
Consensus LogP
1.96
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.67
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
2
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