CAS RN: 1272756-12-3
2-(CarboxyMethoxy)-4-fluorobenzoic Acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-034797
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: >97%
- 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.
1272756-12-3 / 2-(carboxymethoxy)-4-fluorobenzoic acid
Basic Information
CAS
1272756-12-3
Multi CAS
No
Molecular Formula
C9H7FO5
Molecular Weight
214.150000
Exact Mass
214.027751
SMILES
C1=CC(=C(C=C1F)OCC(=O)O)C(=O)O
InChI
InChI=1S/C9H7FO5/c10-5-1-2-6(9(13)14)7(3-5)15-4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
ZPFRPPABXMLDLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.49
TPSA
83.83
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.5
Consensus LogP
0.79
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.33
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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