![CAS 227000-85-3 N-tert-Butyl-O-[1-[4-(chloroMethyl)phenyl]ethyl]-N-(2-Methyl-1-phenylpropyl)hydroxylaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/227000-85-3.gif)
CAS RN: 227000-85-3
N-tert-Butyl-O-[1-[4-(chloroMethyl)phenyl]ethyl]-N-(2-Methyl-1-phenylpropyl)hydroxylaMine
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.20260131 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS227000-85-3
- Purity/Analytical Methods: >99.0%
227000-85-3 / N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
Basic Information
CAS
227000-85-3
Multi CAS
No
Molecular Formula
C23H32ClNO
Molecular Weight
374.000000
Exact Mass
373.217242
SMILES
CC(C)C(C1=CC=CC=C1)N(C(C)(C)C)OC(C)C2=CC=C(C=C2)CCl
InChI
InChI=1S/C23H32ClNO/c1-17(2)22(21-10-8-7-9-11-21)25(23(4,5)6)26-18(3)20-14-12-19(16-24)13-15-20/h7-15,17-18,22H,16H2,1-6H3
InChIKey
WZYBDTCNEIULNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
111.11
TPSA
12.47
LogP / Solubility
WLOGP
6.92
MLOGP
6.11
XLogP3
6.4
Consensus LogP
6.48
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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