CAS RN: 1261451-93-7
5-ethyl-2-fluorobenzoic acid, 97%(HPLC)
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.20250131 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINE926822
1261451-93-7 / 5-ethyl-2-fluorobenzoic acid
Basic Information
CAS
1261451-93-7
Multi CAS
No
Molecular Formula
C9H9FO2
Molecular Weight
168.160000
Exact Mass
168.058658
SMILES
CCC1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C9H9FO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
NNJSDVWFUJMHSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.74
TPSA
37.3
LogP / Solubility
WLOGP
2.09
MLOGP
1.83
XLogP3
3.1
Consensus LogP
2.34
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
