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CAS 2088840-42-8 2-(4-BROMO-1H-PYRAZOL-1-YL)-2-METHYLPROPANENITRILE molecular structure lightbox
CAS RN: 2088840-42-8

2-(4-BROMO-1H-PYRAZOL-1-YL)-2-METHYLPROPANENITRILE

  • Product code: SSC-098169
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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: ＞97%
  • 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 2088840-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

2088840-42-8 / 2-(4-bromopyrazol-1-yl)-2-methylpropanenitrile

Standard CAS: 2088840-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2088840-42-8
Multi CAS
No
Molecular Formula
C7H8BrN3
Molecular Weight
214.060000
Exact Mass
212.990160
SMILES
CC(C)(C#N)N1C=C(C=N1)Br
InChI
InChI=1S/C7H8BrN3/c1-7(2,5-9)11-4-6(8)3-10-11/h3-4H,1-2H3
InChIKey
WMUZLSJLUDHWTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.86
TPSA
41.61

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.67

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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