CAS RN: 1261953-85-8
4-Hydroxy-2′-methoxy-5′-trifluoromethyl-biphenyl-3-carbaldehyde
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1261953-85-8
- Purity/Analytical Methods: >99.0%
1261953-85-8 / 2-hydroxy-5-[2-methoxy-5-(trifluoromethyl)phenyl]benzaldehyde
Basic Information
CAS
1261953-85-8
Multi CAS
No
Molecular Formula
C15H11F3O3
Molecular Weight
296.240000
Exact Mass
296.066029
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)C2=CC(=C(C=C2)O)C=O
InChI
InChI=1S/C15H11F3O3/c1-21-14-5-3-11(15(16,17)18)7-12(14)9-2-4-13(20)10(6-9)8-19/h2-8,20H,1H3
InChIKey
YSDXGQCHJWTQJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.48
TPSA
46.53
LogP / Solubility
WLOGP
3.9
MLOGP
3.44
XLogP3
4.1
Consensus LogP
3.81
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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