CAS RN: 14846-47-0
n-Octylamine Hydrobromide
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTO0442
- Purity/Analytical Methods: >98.0%(T)
14846-47-0 / octan-1-amine;hydrobromide
Basic Information
CAS
14846-47-0
Multi CAS
No
Molecular Formula
C8H20BrN
Molecular Weight
210.160000
Exact Mass
209.077910
SMILES
CCCCCCCCN.Br
InChI
InChI=1S/C8H19N.BrH/c1-2-3-4-5-6-7-8-9;/h2-9H2,1H3;1H
InChIKey
GIDDQKKGAYONOU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.75
TPSA
26.02
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-1.95
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
Customers Also Viewed
-
-
-
Hexadecyltrimethylammonium Hexafluorophosphate
- CAS RN: 101079-29-2
- Product Code: SSC-001919
-
-
-
