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CAS 123846-69-5 (6-Chloro-3-nitro-pyridin-2-yl)-acetonitrile molecular structure lightbox
CAS RN: 123846-69-5

(6-Chloro-3-nitro-pyridin-2-yl)-acetonitrile

  • Product code: SSC-027505
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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: ≥97%
  • Inventory rows with stock: 4
  • 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 123846-69-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 1 In Stock Beijing Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
1g ≥97% 1 In Stock Beijing Inquiry
5g ≥97% 1 In Stock Shanghai Inquiry

123846-69-5 / 2-(6-chloro-3-nitro-2-pyridinyl)acetonitrile

Standard CAS: 123846-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123846-69-5
Multi CAS
No
Molecular Formula
C7H4ClN3O2
Molecular Weight
197.580000
Exact Mass
196.999204
SMILES
C1=CC(=NC(=C1[N+](=O)[O-])CC#N)Cl
InChI
InChI=1S/C7H4ClN3O2/c8-7-2-1-6(11(12)13)5(10-7)3-4-9/h1-2H,3H2
InChIKey
VWQYUNFEEYPSFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.22
TPSA
79.82

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.3
Consensus LogP
1.5
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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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