CAS RN: 96217-57-1
Benzoic acid, 4,4′-phosphinicobis-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS96217-57-1
- Purity/Analytical Methods: >99.0%
96217-57-1 / 4-[(4-carboxyphenyl)-hydroxyphosphoryl]benzoic acid
Basic Information
CAS
96217-57-1
Multi CAS
No
Molecular Formula
C14H11O6P
Molecular Weight
306.210000
Exact Mass
306.029325
InChI
InChI=1S/C14H11O6P/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)(H,19,20)
InChIKey
UNPLIEQDFJULBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
75.9
TPSA
111.9
LogP / Solubility
WLOGP
1.3
MLOGP
1.16
XLogP3
1.1
Consensus LogP
1.19
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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