![CAS 2230647-37-5 Butanoic acid, 4,4′-[[[[3-(dimethylamino)propyl]thio]carbonyl]imino]bis-, 1,1′-bis(1-heptyloctyl) ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2230647-37-5.gif)
CAS RN: 2230647-37-5
Butanoic acid, 4,4′-[[[[3-(dimethylamino)propyl]thio]carbonyl]imino]bis-, 1,1′-bis(1-heptyloctyl) ester
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.20250612 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2230647-37-5
- Purity/Analytical Methods: >99.0%
2230647-37-5 / pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
Basic Information
CAS
2230647-37-5
Multi CAS
No
Molecular Formula
C44H86N2O5S
Molecular Weight
755.200000
Exact Mass
754.625745
SMILES
CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(C)C
InChI
InChI=1S/C44H86N2O5S/c1-7-11-15-19-23-30-40(31-24-20-16-12-8-2)50-42(47)34-27-37-46(44(49)52-39-29-36-45(5)6)38-28-35-43(48)51-41(32-25-21-17-13-9-3)33-26-22-18-14-10-4/h40-41H,7-39H2,1-6H3
InChIKey
HAWZMEVIHSUELL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Fraction Csp3
0.93
Rotatable bonds
38
H-bond acceptors
7
Molar refractivity
224.33
TPSA
76.15
LogP / Solubility
WLOGP
12.92
MLOGP
11.44
XLogP3
15.2
Consensus LogP
13.19
Log S (ESOL)
-10.15
Class (ESOL)
Insoluble
Log S (Ali)
-15.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.85
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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