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CAS 1242336-72-6 1-(2,6-Dichlorophenyl)-1H-pyrazole molecular structure lightbox
CAS RN: 1242336-72-6

1-(2,6-Dichlorophenyl)-1H-pyrazole

  • Product code: SSC-028113
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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 1242336-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1242336-72-6 / 1-(2,6-dichlorophenyl)pyrazole

Standard CAS: 1242336-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242336-72-6
Multi CAS
No
Molecular Formula
C9H6Cl2N2
Molecular Weight
213.060000
Exact Mass
211.990804
SMILES
C1=CC(=C(C(=C1)Cl)N2C=CC=N2)Cl
InChI
InChI=1S/C9H6Cl2N2/c10-7-3-1-4-8(11)9(7)13-6-2-5-12-13/h1-6H
InChIKey
ISWDZQBZQFCRIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.58
TPSA
17.82

LogP / Solubility

WLOGP
3.18
MLOGP
2.8
XLogP3
3.1
Consensus LogP
3.03
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.76

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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