CAS RN: 161373-05-3
BENZOIC ACID,3-(2-PHENYLETHYL)-
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.20250321 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS161373-05-3
- Purity/Analytical Methods: >99.0%
161373-05-3 / 3-(2-phenylethyl)benzoic acid
Basic Information
CAS
161373-05-3
Multi CAS
No
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
SMILES
C1=CC=C(C=C1)CCC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C15H14O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,16,17)
InChIKey
JAHAEINDORLHMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.25
TPSA
37.3
LogP / Solubility
WLOGP
3.17
MLOGP
2.79
XLogP3
4.2
Consensus LogP
3.39
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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