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CAS 1777822-70-4 4-(3,5-dicarboxyphenoxy)phthalic acid molecular structure lightbox
CAS RN: 1777822-70-4

4-(3,5-dicarboxyphenoxy)phthalic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260524 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1777822-70-4
  • Purity/Analytical Methods: >99.0%
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1777822-70-4 / 5-(4-carboxyphenoxy)pyridine-3-carboxylic acid

Standard CAS: 1777822-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1777822-70-4
Multi CAS
No
Molecular Formula
C13H9NO5
Molecular Weight
259.210000
Exact Mass
259.048072
SMILES
C1=CC(=CC=C1C(=O)O)OC2=CN=CC(=C2)C(=O)O
InChI
InChI=1S/C13H9NO5/c15-12(16)8-1-3-10(4-2-8)19-11-5-9(13(17)18)6-14-7-11/h1-7H,(H,15,16)(H,17,18)
InChIKey
RJQYMBZVURNGFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.67
TPSA
96.72

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
1.4
Consensus LogP
1.89
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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