![CAS 55-45-8 4-(N-[3-CHLOROPHENYL]-CARBAMOYLOXY)-2-BUTYNYLTRIMETHYLAMMONIUM CHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/55-45-8.gif)
CAS RN: 55-45-8
4-(N-[3-CHLOROPHENYL]-CARBAMOYLOXY)-2-BUTYNYLTRIMETHYLAMMONIUM 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.20251006 | 10mg / 25mg / 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS55-45-8
- Purity/Analytical Methods: >99.0%
55-45-8 / 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride
Basic Information
CAS
55-45-8
Multi CAS
Yes
Molecular Formula
C14H18CL2N2O2
Molecular Weight
317.200000
Exact Mass
316.074533
InChI
InChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H
InChIKey
CXFZFEJJLNLOTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.1
TPSA
38.33
LogP / Solubility
WLOGP
-0.4
MLOGP
-0.34
XLogP3
-0.4
Consensus LogP
-0.38
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-4.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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