CAS RN: 638-51-7
Hexyl Nitrite
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTH1066
- Purity/Analytical Methods: >95.0%(GC)
638-51-7 / hexyl nitrite
Basic Information
CAS
638-51-7
Multi CAS
No
Molecular Formula
C6H13NO2
Molecular Weight
131.170000
Exact Mass
131.094629
InChI
InChI=1S/C6H13NO2/c1-2-3-4-5-6-9-7-8/h2-6H2,1H3
InChIKey
SGRWGISGVDVSJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
35.89
TPSA
38.66
LogP / Solubility
WLOGP
2.26
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately 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)
-1.91
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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