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CAS 1342757-33-8 2-(1H-pyrazol-4-yl)aniline molecular structure lightbox
CAS RN: 1342757-33-8

2-(1H-pyrazol-4-yl)aniline

  • Product code: SSC-041814
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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 1342757-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1342757-33-8 / 2-(1H-pyrazol-4-yl)aniline

Standard CAS: 1342757-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1342757-33-8
Multi CAS
No
Molecular Formula
C9H9N3
Molecular Weight
159.190000
Exact Mass
159.079647
SMILES
C1=CC=C(C(=C1)C2=CNN=C2)N
InChI
InChI=1S/C9H9N3/c10-9-4-2-1-3-8(9)7-5-11-12-6-7/h1-6H,10H2,(H,11,12)
InChIKey
WAAANSCCPITGMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.44
TPSA
54.7

LogP / Solubility

WLOGP
1.66
MLOGP
1.45
XLogP3
1.2
Consensus LogP
1.44
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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