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CAS 1227572-25-9 2-(5-chloro-3-fluoropyridin-2-yl)acetonitrile molecular structure lightbox
CAS RN: 1227572-25-9

2-(5-chloro-3-fluoropyridin-2-yl)acetonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1227572-25-9
  • Purity/Analytical Methods: >99.0%
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1227572-25-9 / 2-(5-chloro-3-fluoro-2-pyridinyl)acetonitrile

Standard CAS: 1227572-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227572-25-9
Multi CAS
No
Molecular Formula
C7H4ClFN2
Molecular Weight
170.570000
Exact Mass
170.004704
SMILES
C1=C(C=NC(=C1F)CC#N)Cl
InChI
InChI=1S/C7H4ClFN2/c8-5-3-6(9)7(1-2-10)11-4-5/h3-4H,1H2
InChIKey
LHNIARQWANVJKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.52
TPSA
36.68

LogP / Solubility

WLOGP
1.94
MLOGP
1.7
XLogP3
1.3
Consensus LogP
1.65
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.38

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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