CAS RN: 13565-36-1
1-Heptyloxy-4-nitrobenzene
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTH0435
13565-36-1 / 1-heptoxy-4-nitrobenzene
Basic Information
CAS
13565-36-1
Multi CAS
No
Molecular Formula
C13H19NO3
Molecular Weight
237.290000
Exact Mass
237.136493
SMILES
CCCCCCCOC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H19NO3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3
InChIKey
AVDKYVSWJDZALX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
67.35
TPSA
52.37
LogP / Solubility
WLOGP
3.94
MLOGP
3.48
XLogP3
5.1
Consensus LogP
4.17
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
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
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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- Purity/Analytical method: >98.0%(GC)
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