![CAS 1229224-94-5 (αR)-α-Methyl-N-[3-[3-(trifluoroMethyl)phenyl)propyl]-1-napthaleneMethanaMine-N-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1229224-94-5.gif)
CAS RN: 1229224-94-5
(αR)-α-Methyl-N-[3-[3-(trifluoroMethyl)phenyl)propyl]-1-napthaleneMethanaMine-N-oxide
- Product code: SSC-026620
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1229224-94-5 / N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]hydroxylamine
Basic Information
CAS
1229224-94-5
Multi CAS
No
Molecular Formula
C22H22F3NO
Molecular Weight
373.400000
Exact Mass
373.165349
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N(CCCC3=CC(=CC=C3)C(F)(F)F)O
InChI
InChI=1S/C22H22F3NO/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26(27)14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,27H,6,8,14H2,1H3/t16-/m1/s1
InChIKey
NNDFTKSSGCGZLY-MRXNPFEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
100.62
TPSA
23.47
LogP / Solubility
WLOGP
6.24
MLOGP
5.52
XLogP3
6.1
Consensus LogP
5.95
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
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)
-0.56
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
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