Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5ml
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
6336-58-9 / N-butyl-N-prop-2-ynylbutan-1-amine
Basic Information
CAS
6336-58-9
Multi CAS
No
Molecular Formula
C11H21N
Molecular Weight
167.290000
Exact Mass
167.167400
InChI
InChI=1S/C11H21N/c1-4-7-10-12(9-6-3)11-8-5-2/h3H,4-5,7-11H2,1-2H3
InChIKey
XTEBRELWTGWYDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
55.09
TPSA
3.24
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.9
Consensus LogP
2.55
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.68
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)
-1.95
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
