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CAS 1171919-75-7 2-Chloro-4-iodonicotinonitrile molecular structure lightbox
CAS RN: 1171919-75-7

2-Chloro-4-iodonicotinonitrile

  • Product code: SSC-017044
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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: 25g
  • 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 1171919-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

1171919-75-7 / 2-chloro-4-iodopyridine-3-carbonitrile

2-chloro-4-iodopyridine-3-carbonitrile | DTXSID20674045 | RefChem:258773

Standard CAS: 1171919-75-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1171919-75-7
Multi CAS
No
Molecular Formula
C6H2ClIN2
Molecular Weight
264.450000
Exact Mass
263.895120
SMILES
C1=CN=C(C(=C1I)C#N)Cl
InChI
InChI=1S/C6H2ClIN2/c7-6-4(3-9)5(8)1-2-10-6/h1-2H
InChIKey
BQFOSZGLMPGGLY-UHFFFAOYSA-N
Synonyms
2-chloro-4-iodopyridine-3-carbonitrile DTXSID20674045 RefChem:258773 DTXCID90624794 2-Chloro-4-iodonicotinonitrile

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
46.68
TPSA
36.68

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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