![CAS 2172852-92-3 3-[2-(2-Chloro-phenyl)-2-hydroxy-ethylamino]-3-methyl-butyric acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2172852-92-3.png)
CAS RN: 2172852-92-3
3-[2-(2-Chloro-phenyl)-2-hydroxy-ethylamino]-3-methyl-butyric acid
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.20260513 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2172852-92-3
- Purity/Analytical Methods: >99.0%
2172852-92-3 / 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-methylbutanoic acid
Basic Information
CAS
2172852-92-3
Multi CAS
No
Molecular Formula
C13H18ClNO3
Molecular Weight
271.740000
Exact Mass
271.097521
SMILES
CC(C)(CC(=O)O)NCC(C1=CC=CC=C1Cl)O
InChI
InChI=1S/C13H18ClNO3/c1-13(2,7-12(17)18)15-8-11(16)9-5-3-4-6-10(9)14/h3-6,11,15-16H,7-8H2,1-2H3,(H,17,18)
InChIKey
GBUCKHPOVONJOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.75
TPSA
69.56
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
-0.9
Consensus LogP
1.09
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly 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)
-2.8
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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