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, 5g, 0.1g, 0.25g
- 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.
146328-84-9 / 2-fluoro-5-phenylbenzoic acid
Basic Information
CAS
146328-84-9
Multi CAS
No
Molecular Formula
C13H9FO2
Molecular Weight
216.210000
Exact Mass
216.058658
SMILES
C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(=O)O
InChI
InChI=1S/C13H9FO2/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8H,(H,15,16)
InChIKey
CBDZTEBMHMCYCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.8
TPSA
37.3
LogP / Solubility
WLOGP
3.19
MLOGP
2.81
XLogP3
3.4
Consensus LogP
3.13
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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