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CAS 17076-68-5 4-(4-NITROPHENOXY)BENZONITRILE molecular structure lightbox
CAS RN: 17076-68-5

4-(4-NITROPHENOXY)BENZONITRILE

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Batchno.20251023 100mg / 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17076-68-5
  • Purity/Analytical Methods: >99.0%
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17076-68-5 / 4-(4-nitrophenoxy)benzonitrile

Standard CAS: 17076-68-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17076-68-5
Multi CAS
No
Molecular Formula
C13H8N2O3
Molecular Weight
240.210000
Exact Mass
240.053492
SMILES
C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O3/c14-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)15(16)17/h1-8H
InChIKey
YUNRKJHCHMIMLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.33
TPSA
76.16

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
2.7
Consensus LogP
2.94
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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