CAS RN: 79603-03-5
BENZONITRILE, 4-BROMO-2-NITRO-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS79603-03-5
- Purity/Analytical Methods: >99.0%
79603-03-5 / 4-bromo-2-nitrobenzonitrile
Basic Information
CAS
79603-03-5
Multi CAS
Yes
Molecular Formula
BC7H3O2Rn2
Molecular Weight
227.010000
Exact Mass
225.937790
InChI
InChI=1S/C7H3BrN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
InChIKey
IOBYLOUUUJPZEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.51
TPSA
66.93
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
1.7
Consensus LogP
1.96
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
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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