CAS RN: 827-27-0
PHTHALIC ACID DISODIUM SALT
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS827-27-0
- Purity/Analytical Methods: >99.0%
827-27-0 / sodium 2-carboxybenzoate
Basic Information
CAS
827-27-0
Multi CAS
Yes
Molecular Formula
C8H5NAO4
Molecular Weight
188.110000
Exact Mass
188.008553
InChI
InChI=1S/C8H6O4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
InChIKey
IZUPJOYPPLEPGM-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.73
TPSA
77.43
LogP / Solubility
WLOGP
-3.25
MLOGP
-2.86
XLogP3
-3.25
Consensus LogP
-3.12
Log S (ESOL)
0.83
Class (ESOL)
Highly soluble
Log S (Ali)
1.24
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.57
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-6.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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