CAS RN: 1214384-33-4
5,6-Dibromonicotinonitrile
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1214384-33-4
- Purity/Analytical Methods: >99.0%
1214384-33-4 / 5,6-dibromopyridine-3-carbonitrile
Basic Information
CAS
1214384-33-4
Multi CAS
No
Molecular Formula
C6H2Br2N2
Molecular Weight
261.900000
Exact Mass
261.856420
SMILES
C1=C(C=NC(=C1Br)Br)C#N
InChI
InChI=1S/C6H2Br2N2/c7-5-1-4(2-9)3-10-6(5)8/h1,3H
InChIKey
LXORSTZXVUELDQ-UHFFFAOYSA-N
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
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