CAS RN: 736-30-1
4,4′-DINITROBIBENZYL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS736-30-1
- Purity/Analytical Methods: >99.0%
736-30-1 / 1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene
Basic Information
CAS
736-30-1
Multi CAS
Yes
Molecular Formula
C14H12N2O4
Molecular Weight
272.260000
Exact Mass
272.079707
InChI
InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2
InChIKey
BSNKHEKTRWNNAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
73.6
TPSA
86.28
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3.8
Consensus LogP
3.33
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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