CAS RN: 267880-80-8
BENZENEPROPANENITRILE, 4-CHLORO-3-FLUORO-B-OXO-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250703 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS267880-80-8
- Purity/Analytical Methods: >99.0%
267880-80-8 / 3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
Basic Information
CAS
267880-80-8
Multi CAS
No
Molecular Formula
C9H5ClFNO
Molecular Weight
197.590000
Exact Mass
197.004370
SMILES
C1=CC(=C(C=C1C(=O)CC#N)F)Cl
InChI
InChI=1S/C9H5ClFNO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKey
XGQSPQDQOKUKRN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.97
TPSA
40.86
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.2
Consensus LogP
2.35
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.1
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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