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CAS 1806853-84-8 4-Pyridinecarbonitrile, 2-bromo-5-nitro- molecular structure lightbox
CAS RN: 1806853-84-8

4-Pyridinecarbonitrile, 2-bromo-5-nitro-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1806853-84-8
  • Purity/Analytical Methods: >99.0%
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1806853-84-8 / 2-bromo-5-nitropyridine-4-carbonitrile

Standard CAS: 1806853-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1806853-84-8
Multi CAS
No
Molecular Formula
C6H2BrN3O2
Molecular Weight
228.000000
Exact Mass
226.933040
SMILES
C1=C(C(=CN=C1Br)[N+](=O)[O-])C#N
InChI
InChI=1S/C6H2BrN3O2/c7-6-1-4(2-8)5(3-9-6)10(11)12/h1,3H
InChIKey
PUQBVHJPXLBQHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.31
TPSA
79.82

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.96

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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