![CAS 926643-26-7 [1-(3-Chlorophenyl)-2-hydroxyethyl]carbaMic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/926643-26-7.gif)
CAS RN: 926643-26-7
[1-(3-Chlorophenyl)-2-hydroxyethyl]carbaMic acid tert-butyl 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.20250915 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS926643-26-7
- Purity/Analytical Methods: >99.0%
926643-26-7 / tert-butyl N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate
Basic Information
CAS
926643-26-7
Multi CAS
No
Molecular Formula
C13H18CLNO3
Molecular Weight
271.740000
Exact Mass
271.097521
InChI
InChI=1S/C13H18ClNO3/c1-13(2,3)18-12(17)15-11(8-16)9-5-4-6-10(14)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)
InChIKey
SWYMATJMMKRYJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.65
TPSA
58.56
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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