CAS RN: 1042369-35-6
5 – fluoro – 2 – (4 – Methoxy phenyl) (acetylene) benzaldehyde
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250102 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1042369-35-6
- Purity/Analytical Methods: >99.0%
1042369-35-6 / 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzaldehyde
5-Fluoro-2-((4-methoxyphenyl)ethynyl)benzaldehyde | 5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzaldehyde | 5 - fluoro - 2 - (4 - Methoxy phenyl) (acetylene) benzaldehyde
Basic Information
CAS
1042369-35-6
Multi CAS
Yes
Molecular Formula
C16H11FO2
Molecular Weight
254.250000
Exact Mass
254.074308
SMILES
COC1=CC=C(C=C1)C#CC2=C(C=C(C=C2)F)C=O
InChI
InChI=1S/C16H11FO2/c1-19-16-8-3-12(4-9-16)2-5-13-6-7-15(17)10-14(13)11-18/h3-4,6-11H,1H3
InChIKey
YBNYTVIEYUSYRO-UHFFFAOYSA-N
Synonyms
5-Fluoro-2-((4-methoxyphenyl)ethynyl)benzaldehyde
5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzaldehyde
5 - fluoro - 2 - (4 - Methoxy phenyl) (acetylene) benzaldehyde
MFCD28369389
AKOS027393705
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.76
TPSA
26.3
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.5
Consensus LogP
3.08
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
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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