CAS RN: 16231-67-7
methyl 2-(2-formylphenyl)benzoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251230 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS16231-67-7
- Purity/Analytical Methods: >99.0%
16231-67-7 / methyl 2-(2-formylphenyl)benzoate
Basic Information
CAS
16231-67-7
Multi CAS
No
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
SMILES
COC(=O)C1=CC=CC=C1C2=CC=CC=C2C=O
InChI
InChI=1S/C15H12O3/c1-18-15(17)14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-16/h2-10H,1H3
InChIKey
RGAKSWUMKFLWCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.61
TPSA
43.37
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
2.9
Consensus LogP
2.82
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
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)
-2.09
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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