CAS RN: 126485-58-3
3-(3-METHOXYPHENYL)BENZALDEHYDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS126485-58-3
- Purity/Analytical Methods: >99.0%
126485-58-3 / 3-(3-methoxyphenyl)benzaldehyde
Basic Information
CAS
126485-58-3
Multi CAS
No
Molecular Formula
C14H12O2
Molecular Weight
212.240000
Exact Mass
212.083730
SMILES
COC1=CC=CC(=C1)C2=CC=CC(=C2)C=O
InChI
InChI=1S/C14H12O2/c1-16-14-7-3-6-13(9-14)12-5-2-4-11(8-12)10-15/h2-10H,1H3
InChIKey
GLGWNAPAIMXRGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
63.82
TPSA
26.3
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3
Consensus LogP
2.99
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-1.76
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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