CAS RN: 50966-65-9
1-n-Octylpyrrole
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250330 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: ICTO0242
- Purity/Analytical Methods: >95.0%(GC)
50966-65-9 / 1-octylpyrrole
Basic Information
CAS
50966-65-9
Multi CAS
No
Molecular Formula
C12H21N
Molecular Weight
179.300000
Exact Mass
179.167400
InChI
InChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h8-9,11-12H,2-7,10H2,1H3
InChIKey
AXCMRJJCPRARIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
57.81
TPSA
4.93
LogP / Solubility
WLOGP
3.85
MLOGP
3.38
XLogP3
4
Consensus LogP
3.74
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.86
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)
-1.08
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
