Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
261762-54-3 / 2-(2-chloro-3,6-difluorophenyl)acetonitrile
Basic Information
CAS
261762-54-3
Multi CAS
No
Molecular Formula
C8H4ClF2N
Molecular Weight
187.570000
Exact Mass
187.000033
SMILES
C1=CC(=C(C(=C1F)CC#N)Cl)F
InChI
InChI=1S/C8H4ClF2N/c9-8-5(3-4-12)6(10)1-2-7(8)11/h1-2H,3H2
InChIKey
GXDOFQJKWADWAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.69
TPSA
23.79
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-1.96
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
