![CAS 1181608-88-7 2-([1,1′-Biphenyl]-3-yl)-2-methylpropanoicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1181608-88-7.gif)
CAS RN: 1181608-88-7
2-([1,1′-Biphenyl]-3-yl)-2-methylpropanoicacid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250602 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1181608-88-7
- Purity/Analytical Methods: >99.0%
1181608-88-7 / 2-methyl-2-(3-phenylphenyl)propanoic acid
2-methyl-2-(3-phenylphenyl)propanoic acid | 2-([1,1'-Biphenyl]-3-yl)-2-methylpropanoic acid | MFCD11933499
Basic Information
CAS
1181608-88-7
Multi CAS
No
Molecular Formula
C16H16O2
Molecular Weight
240.300000
Exact Mass
240.115030
SMILES
CC(C)(C1=CC=CC(=C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H16O2/c1-16(2,15(17)18)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,17,18)
InChIKey
INYBFLCSYFMZJA-UHFFFAOYSA-N
Synonyms
2-methyl-2-(3-phenylphenyl)propanoic acid
2-([1,1'-Biphenyl]-3-yl)-2-methylpropanoic acid
MFCD11933499
2-methyl-2-(3-phenylphenyl)propanoicacid
AKOS016352807
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.54
TPSA
37.3
LogP / Solubility
WLOGP
3.72
MLOGP
3.27
XLogP3
3.9
Consensus LogP
3.63
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
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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