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CAS 1152617-14-5 3-Pyridinecarbonitrile, 2,4-dibroMo- molecular structure lightbox
CAS RN: 1152617-14-5

3-Pyridinecarbonitrile, 2,4-dibroMo-

  • Product code: SSC-014992
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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 1152617-14-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1152617-14-5 / 2,4-dibromopyridine-3-carbonitrile

2,4-dibromopyridine-3-carbonitrile | RefChem:443238 | 842-683-5

Standard CAS: 1152617-14-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1152617-14-5
Multi CAS
No
Molecular Formula
C6H2Br2N2
Molecular Weight
261.900000
Exact Mass
261.856420
SMILES
C1=CN=C(C(=C1Br)C#N)Br
InChI
InChI=1S/C6H2Br2N2/c7-5-1-2-10-6(8)4(5)3-9/h1-2H
InChIKey
QQRBWXRCIWAXAU-UHFFFAOYSA-N
Synonyms
2,4-dibromopyridine-3-carbonitrile RefChem:443238 842-683-5 2,4-Dibromonicotinonitrile MFCD22041881

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
44.35
TPSA
36.68

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.56

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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