CAS RN: 13296-27-0
3-Buten-1-amine, 3-methyl-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251125 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS13296-27-0
- Purity/Analytical Methods: >99.0%
13296-27-0 / 3-methylbut-3-en-1-amine
Basic Information
CAS
13296-27-0
Multi CAS
No
Molecular Formula
C5H11N
Molecular Weight
85.150000
Exact Mass
85.089149
SMILES
CC(=C)CCN
InChI
InChI=1S/C5H11N/c1-5(2)3-4-6/h1,3-4,6H2,2H3
InChIKey
NJTBJCGFHPFCQL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
28.49
TPSA
26.02
LogP / Solubility
WLOGP
0.91
MLOGP
0.79
XLogP3
1
Consensus LogP
0.9
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
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)
-2.59
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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