CAS RN: 1466514-83-9
2-(AZETIDIN-3-YL)-2-METHYLPROPANENITRILE TFA
- Product code: SSC-057633
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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1466514-83-9 / 2-(azetidin-3-yl)-2-methylpropanenitrile;2,2,2-trifluoroacetic acid
Basic Information
CAS
1466514-83-9
Multi CAS
No
Molecular Formula
C9H13F3N2O2
Molecular Weight
238.210000
Exact Mass
238.092912
SMILES
CC(C)(C#N)C1CNC1.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C7H12N2.C2HF3O2/c1-7(2,5-8)6-3-9-4-6;3-2(4,5)1(6)7/h6,9H,3-4H2,1-2H3;(H,6,7)
InChIKey
FXYFSGLBWCXGJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.44
TPSA
73.12
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-bromo-1-(3-fluoro-3-methyl-azetidin-1-yl)ethanone
- CAS RN: 1466514-89-5
- Product Code: SSC-057634
-
Carbamic acid, N-[(1R)-1-(3-bromo-2-methylphenyl)ethyl]-, 1,1-dimethylethyl ester
- CAS RN: 1466528-35-7
- Product Code: starshine_CAS1466528-35-7
- Purity/Analytical method: >99.0%
-
tert-butyl ((3S,4S)-7-cyano-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)carbamate
- CAS RN: 1466558-30-4
- Product Code: starshine_CAS1466558-30-4
- Purity/Analytical method: >99.0%
-
AA9
- CAS RN: 1467047-25-1
- Product Code: starshine_CAS1467047-25-1
- Purity/Analytical method: >99.0%
-
Tazemetostat hydrobromide (JAN/USAN)
- CAS RN: 1467052-75-0
- Product Code: starshine_CAS1467052-75-0
- Purity/Analytical method: >99.0%
-
6-chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylicacid
- CAS RN: 1467057-23-3
- Product Code: SSC-057667
.gif)
![CAS 1466528-35-7 Carbamic acid, N-[(1R)-1-(3-bromo-2-methylphenyl)ethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1466528-35-7(2).gif)
![CAS 1466558-30-4 tert-butyl ((3S,4S)-7-cyano-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1466558-30-4.gif)
