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, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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.
2138193-88-9 / 6-fluoro-2-formyl-3-hydroxybenzoic acid
Basic Information
CAS
2138193-88-9
Multi CAS
No
Molecular Formula
C8H5FO4
Molecular Weight
184.120000
Exact Mass
184.017187
SMILES
C1=CC(=C(C(=C1O)C=O)C(=O)O)F
InChI
InChI=1S/C8H5FO4/c9-5-1-2-6(11)4(3-10)7(5)8(12)13/h1-3,11H,(H,12,13)
InChIKey
FLOZRVYJZHJLBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.41
TPSA
74.6
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
1.2
Consensus LogP
1.05
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
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)
-3.1
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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