CAS RN: 1263400-50-5
1-(2-Chloro-pyridin-4-yl)-2,2,2-trifluoro-ethanol
- Product code: SSC-033482
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 |
1263400-50-5 / 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoroethanol
Basic Information
CAS
1263400-50-5
Multi CAS
No
Molecular Formula
C7H5ClF3NO
Molecular Weight
211.570000
Exact Mass
211.001176
SMILES
C1=CN=C(C=C1C(C(F)(F)F)O)Cl
InChI
InChI=1S/C7H5ClF3NO/c8-5-3-4(1-2-12-5)6(13)7(9,10)11/h1-3,6,13H
InChIKey
CKRHTOYGHUTCNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.26
TPSA
33.12
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
2.1
Consensus LogP
2.16
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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