CAS RN: 116470-54-3
3-(4-METHYLPHENYL)BENZALDEHYDE
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- Product code: starshine_CAS116470-54-3
- Purity/Analytical Methods: >99.0%
116470-54-3 / 3-(4-methylphenyl)benzaldehyde
3-(4-Methylphenyl)benzaldehyde | DTXSID30362623 | RefChem:493322
Basic Information
CAS
116470-54-3
Multi CAS
No
Molecular Formula
C14H12O
Molecular Weight
196.240000
Exact Mass
196.088815
SMILES
CC1=CC=C(C=C1)C2=CC=CC(=C2)C=O
InChI
InChI=1S/C14H12O/c1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15/h2-10H,1H3
InChIKey
VEEXIHQTCQUWED-UHFFFAOYSA-N
Synonyms
3-(4-Methylphenyl)benzaldehyde
DTXSID30362623
RefChem:493322
DTXCID50313672
623-237-7
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
62
TPSA
17.07
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
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