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CAS 71825-51-9 2-methyl-2-(4-nitrophenyl)propanenitrile molecular structure lightbox
CAS RN: 71825-51-9

2-methyl-2-(4-nitrophenyl)propanenitrile

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Batchno.20260307 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS71825-51-9
  • Purity/Analytical Methods: >99.0%
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71825-51-9 / 2-methyl-2-(4-nitrophenyl)propanenitrile

Standard CAS: 71825-51-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71825-51-9
Multi CAS
Yes
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
InChI
InChI=1S/C10H10N2O2/c1-10(2,7-11)8-3-5-9(6-4-8)12(13)14/h3-6H,1-2H3
InChIKey
XZVURMRLCAFELZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.74
TPSA
66.93

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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