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CAS 850197-45-4 2-(6-Bromo-3-pyridyl)-2-methylpropanenitrile molecular structure lightbox
CAS RN: 850197-45-4

2-(6-Bromo-3-pyridyl)-2-methylpropanenitrile

  • Product code: SSC-192890
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 850197-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

850197-45-4 / 2-(6-bromo-3-pyridinyl)-2-methylpropanenitrile

Standard CAS: 850197-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850197-45-4
Multi CAS
No
Molecular Formula
BC9H9Rn2
Molecular Weight
225.080000
Exact Mass
223.994910
InChI
InChI=1S/C9H9BrN2/c1-9(2,6-11)7-3-4-8(10)12-5-7/h3-5H,1-2H3
InChIKey
KUNYVCVRARYXOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.58
TPSA
36.68

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.5
Consensus LogP
2.49
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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