CAS RN: 129904-48-9
2-Hydroxy-5-trifluoromethyl-pyridine-3-carbaldehyde
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS129904-48-9
- Purity/Analytical Methods: >99.0%
129904-48-9 / 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
Basic Information
CAS
129904-48-9
Multi CAS
No
Molecular Formula
C7H4F3NO2
Molecular Weight
191.110000
Exact Mass
191.019413
SMILES
C1=C(C(=O)NC=C1C(F)(F)F)C=O
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-4(3-12)6(13)11-2-5/h1-3H,(H,11,13)
InChIKey
RFGNOPWHPRCTPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.45
TPSA
49.93
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
0.3
Consensus LogP
0.86
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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