CAS RN: 117490-52-5
2,2′-dimethyl-4,4′-biphenyldicarboxylic acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250507 | 100mg | In stock | Shanghai, Chengdu | Inquiry |
| Batchno.20251016 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20250122 | 1g | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20260115 | 250mg | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20260124 | 5g | In stock | Shanghai, Shenzhen | Inquiry |
- Product code: starshine_CAS117490-52-5
- Purity/Analytical Methods: >99.0%
117490-52-5 / 4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid
2,2'-dimethyl-[1,1'-biphenyl]-4,4'-dicarboxylic acid | 2,2'-dimethyl-4,4'-biphenyldicarboxylic acid | MFCD31806848
Basic Information
CAS
117490-52-5
Multi CAS
No
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
SMILES
CC1=C(C=CC(=C1)C(=O)O)C2=C(C=C(C=C2)C(=O)O)C
InChI
InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKey
VUYFKAXNJXFNFA-UHFFFAOYSA-N
Synonyms
2,2'-dimethyl-[1,1'-biphenyl]-4,4'-dicarboxylic acid
2,2'-dimethyl-4,4'-biphenyldicarboxylic acid
MFCD31806848
4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid
[1,1'-Biphenyl]-4,4'-dicarboxylic acid, 2,2'-dimethyl-
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.27
TPSA
74.6
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.3
Consensus LogP
3.21
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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