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CAS 1240948-72-4 2-chloro-5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile molecular structure lightbox
CAS RN: 1240948-72-4

2-chloro-5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile

  • Product code: SSC-027922
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1240948-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1240948-72-4 / 2-chloro-5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile

Standard CAS: 1240948-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240948-72-4
Multi CAS
No
Molecular Formula
C11H6ClFN2
Molecular Weight
220.630000
Exact Mass
220.020354
SMILES
C1=CC=C(C(=C1)C2=CC(=C(N2)Cl)C#N)F
InChI
InChI=1S/C11H6ClFN2/c12-11-7(6-14)5-10(15-11)8-3-1-2-4-9(8)13/h1-5,15H
InChIKey
YTRFYXSOSNPMDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.91
TPSA
39.58

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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