CAS RN: 1260892-59-8
3-Cyano-4-fluorobenzyl chloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260501 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1260892-59-8
- Purity/Analytical Methods: >99.0%
1260892-59-8 / 5-(chloromethyl)-2-fluorobenzonitrile
Basic Information
CAS
1260892-59-8
Multi CAS
No
Molecular Formula
C8H5ClFN
Molecular Weight
169.580000
Exact Mass
169.009455
SMILES
C1=CC(=C(C=C1CCl)C#N)F
InChI
InChI=1S/C8H5ClFN/c9-4-6-1-2-8(10)7(3-6)5-11/h1-3H,4H2
InChIKey
CSPDAAJCKMRPJS-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
1
Molar refractivity
40.67
TPSA
23.79
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.02
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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