CAS RN: 1801335-02-3
4-chloro-2-(5-chloro-2-fluorophenyl)-5-(prop-1-en-2-yl)pyridine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260126 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1801335-02-3
- Purity/Analytical Methods: >99.0%
1801335-02-3 / 4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine
Basic Information
CAS
1801335-02-3
Multi CAS
No
Molecular Formula
C14H10Cl2FN
Molecular Weight
282.100000
Exact Mass
281.017433
SMILES
CC(=C)C1=CN=C(C=C1Cl)C2=C(C=CC(=C2)Cl)F
InChI
InChI=1S/C14H10Cl2FN/c1-8(2)11-7-18-14(6-12(11)16)10-5-9(15)3-4-13(10)17/h3-7H,1H2,2H3
InChIKey
LICNVQCUUJKYJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
74.36
TPSA
12.89
LogP / Solubility
WLOGP
5.23
MLOGP
4.61
XLogP3
5.3
Consensus LogP
5.05
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.73
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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