CAS RN: 606-75-7
3-(2-Carboxyphenyl)benzoic acid
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
- Product code: starshine_CAS606-75-7
- Purity/Analytical Methods: >99.0%
606-75-7 / 3-phenylphthalic acid
Basic Information
CAS
606-75-7
Multi CAS
Yes
Molecular Formula
C14H10O4
Molecular Weight
242.230000
Exact Mass
242.057909
InChI
InChI=1S/C14H10O4/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)
InChIKey
HSSYVKMJJLDTKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.8
TPSA
74.6
LogP / Solubility
WLOGP
2.75
MLOGP
2.43
XLogP3
2.4
Consensus LogP
2.53
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-2.25
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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