CAS RN: 1227515-14-1
5-Iodo-6-(trifluoromethyl)pyridin-2-ol
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1227515-14-1
- Purity/Analytical Methods: >99.0%
1227515-14-1 / 5-iodo-6-(trifluoromethyl)-1H-pyridin-2-one
Basic Information
CAS
1227515-14-1
Multi CAS
No
Molecular Formula
C6H3F3INO
Molecular Weight
288.990000
Exact Mass
288.921150
SMILES
C1=CC(=O)NC(=C1I)C(F)(F)F
InChI
InChI=1S/C6H3F3INO/c7-6(8,9)5-3(10)1-2-4(12)11-5/h1-2H,(H,11,12)
InChIKey
ZJWMBPKEDRAUAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.78
TPSA
32.86
LogP / Solubility
WLOGP
2
MLOGP
1.77
XLogP3
1.3
Consensus LogP
1.69
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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