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
- Available purity: >97%
- 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.
17449-48-8 / dimethyl 5-fluorobenzene-1,3-dicarboxylate
Basic Information
CAS
17449-48-8
Multi CAS
No
Molecular Formula
C10H9FO4
Molecular Weight
212.170000
Exact Mass
212.048487
SMILES
COC(=O)C1=CC(=CC(=C1)F)C(=O)OC
InChI
InChI=1S/C10H9FO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
InChIKey
XEOLLJWHFPBAMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.08
TPSA
52.6
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.7
Consensus LogP
1.44
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501
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