CAS RN: 848192-96-1
3-(trifluoromethyl)azetidin-3-ol hydrochloride
- Product code: SSC-192471
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: 0.25g, 1g, 5g
- Available purity: ＞97%
- 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.
848192-96-1 / 3-(trifluoromethyl)azetidin-3-ol;hydrochloride
Basic Information
CAS
848192-96-1
Multi CAS
Yes
Molecular Formula
C4H7CLF3NO
Molecular Weight
177.550000
Exact Mass
177.016826
InChI
InChI=1S/C4H6F3NO.ClH/c5-4(6,7)3(9)1-8-2-3;/h8-9H,1-2H2;1H
InChIKey
BWGPIPWVIWINLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.12
TPSA
32.26
LogP / Solubility
WLOGP
0.3
MLOGP
0.27
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
Class (SILICOS-IT)
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)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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