CAS RN: 205488-15-9
1-Pyrenebutylamine
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.20260605 | 25mg / 50mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS205488-15-9
- Purity/Analytical Methods: >99.0%
205488-15-9 / 4-pyren-1-ylbutan-1-amine
Basic Information
CAS
205488-15-9
Multi CAS
No
Molecular Formula
C20H19N
Molecular Weight
273.400000
Exact Mass
273.151750
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCN
InChI
InChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
InChIKey
BKRIEFUMDWSFKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
92.14
TPSA
26.02
LogP / Solubility
WLOGP
4.87
MLOGP
4.29
XLogP3
5.1
Consensus LogP
4.75
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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