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: 5g, 1g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 1
- 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.
606080-43-7 / methyl 2-cyano-5-fluorobenzoate
Basic Information
CAS
606080-43-7
Multi CAS
No
Molecular Formula
C9FH6NO2
Molecular Weight
179.150000
Exact Mass
179.038257
InChI
InChI=1S/C9H6FNO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3
InChIKey
CVFHFKWDNDKBOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.45
TPSA
50.09
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
2.6
Consensus LogP
1.79
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
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)
-2.76
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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![CAS 606101-78-4 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 3-fluoro-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1,4a,6a-triMethyl-2-oxo-, Methyl ester, (4aS,4bS,6aS,7S,9aS,9bS,11aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/606101-78-4.gif)
![CAS 606101-79-5 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 3-fluoro-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1,4a,6a-triMethyl-2-oxo-, (4aS,4bS,6aS,7S,9aS,9bS,11aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/606101-79-5.gif)
