![CAS 176910-67-1 Benzaldehyde, 2-[(4-Methoxyphenyl)ethynyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/176910-67-1.gif)
CAS RN: 176910-67-1
Benzaldehyde, 2-[(4-Methoxyphenyl)ethynyl]-
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS176910-67-1
- Purity/Analytical Methods: >99.0%
176910-67-1 / 2-[2-(4-methoxyphenyl)ethynyl]benzaldehyde
Basic Information
CAS
176910-67-1
Multi CAS
No
Molecular Formula
C16H12O2
Molecular Weight
236.260000
Exact Mass
236.083730
SMILES
COC1=CC=C(C=C1)C#CC2=CC=CC=C2C=O
InChI
InChI=1S/C16H12O2/c1-18-16-10-7-13(8-11-16)6-9-14-4-2-3-5-15(14)12-17/h2-5,7-8,10-12H,1H3
InChIKey
RLDUQRLGSISLMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.8
TPSA
26.3
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.4
Consensus LogP
2.96
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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