CAS RN: 2137056-98-3
Cyclohexanol, 4-amino-1-(trifluoromethyl)-, hydrochloride (1:1),trans-
- Product code: SSC-102040
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 | Beijing | Inquiry |
2137056-98-3 / 4-amino-1-(trifluoromethyl)cyclohexan-1-ol;hydrochloride
Basic Information
CAS
2137056-98-3
Multi CAS
No
Molecular Formula
C7H13ClF3NO
Molecular Weight
219.630000
Exact Mass
219.063776
SMILES
C1CC(CCC1N)(C(F)(F)F)O.Cl
InChI
InChI=1S/C7H12F3NO.ClH/c8-7(9,10)6(12)3-1-5(11)2-4-6;/h5,12H,1-4,11H2;1H
InChIKey
HYHNUWFMAWKRDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.7
TPSA
46.25
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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