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: 0.25g, 1g, 5g, 10g
- 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.
198203-94-0 / 2-fluoro-3-methoxybenzonitrile
Basic Information
CAS
198203-94-0
Multi CAS
No
Molecular Formula
C8H6FNO
Molecular Weight
151.140000
Exact Mass
151.043342
SMILES
COC1=CC=CC(=C1F)C#N
InChI
InChI=1S/C8H6FNO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3
InChIKey
MTZXEJOKWAFGGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.67
TPSA
33.02
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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