CAS RN: 2524-49-4
3-BUTEN-1-AMINE
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: starshine_CAS2524-49-4
- Purity/Analytical Methods: >99.0%
2524-49-4 / but-3-en-1-amine
Basic Information
CAS
2524-49-4
Multi CAS
No
Molecular Formula
C4H9N
Molecular Weight
71.120000
Exact Mass
71.073499
SMILES
C=CCCN
InChI
InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2
InChIKey
ASVKKRLMJCWVQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
23.87
TPSA
26.02
LogP / Solubility
WLOGP
0.52
MLOGP
0.44
XLogP3
0.4
Consensus LogP
0.45
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very 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)
-2.78
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
