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 | Shenzhen | Inquiry |
1227586-78-8 / 2-amino-5-(trifluoromethyl)pyridin-3-ol
Basic Information
CAS
1227586-78-8
Multi CAS
No
Molecular Formula
C6H5F3N2O
Molecular Weight
178.110000
Exact Mass
178.035397
SMILES
C1=C(C=NC(=C1O)N)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O/c7-6(8,9)3-1-4(12)5(10)11-2-3/h1-2,12H,(H2,10,11)
InChIKey
NMUNUKLWMJMWMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
3
H-bond donors
2
Molar refractivity
35.32
TPSA
59.14
LogP / Solubility
WLOGP
1.39
MLOGP
1.22
XLogP3
1
Consensus LogP
1.2
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.97
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)
-2.82
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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2-chloro-3-trifluoroMethylisonicotinic acid
- CAS RN: 1227587-24-7
- Product Code: SSC-026118
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