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CAS 1339882-58-4 2-Chloro-4-(1H-pyrazol-1-yl)benzonitrile molecular structure lightbox
CAS RN: 1339882-58-4

2-Chloro-4-(1H-pyrazol-1-yl)benzonitrile

  • Product code: SSC-041154
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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 1339882-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1339882-58-4 / 2-chloro-4-pyrazol-1-ylbenzonitrile

Standard CAS: 1339882-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339882-58-4
Multi CAS
No
Molecular Formula
C10H6ClN3
Molecular Weight
203.630000
Exact Mass
203.025025
SMILES
C1=CN(N=C1)C2=CC(=C(C=C2)C#N)Cl
InChI
InChI=1S/C10H6ClN3/c11-10-6-9(3-2-8(10)7-12)14-5-1-4-13-14/h1-6H
InChIKey
REOOYXQSVXFKIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.29
TPSA
41.61

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.26

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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