CAS RN: 63549-37-1
1-PYRENEBUTYRYL CHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS63549-37-1
- Purity/Analytical Methods: >99.0%
63549-37-1 / 4-pyren-1-ylbutanoyl chloride
Basic Information
CAS
63549-37-1
Multi CAS
No
Molecular Formula
C20H15CLO
Molecular Weight
306.800000
Exact Mass
306.081143
InChI
InChI=1S/C20H15ClO/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2
InChIKey
BZRMDRDSRVMJDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
93.94
TPSA
17.07
LogP / Solubility
WLOGP
5.67
MLOGP
5
XLogP3
6.1
Consensus LogP
5.59
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.56
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
3
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- Product Code: starshine_CAS63555-63-5
- Purity/Analytical method: >99.0%
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