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CAS 1050912-62-3 5-((4-carboxybenzyl)oxy)isophthalic acid molecular structure lightbox
CAS RN: 1050912-62-3

5-((4-carboxybenzyl)oxy)isophthalic acid

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250914 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINC887259
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1050912-62-3 / 5-[(4-carboxyphenyl)methoxy]benzene-1,3-dicarboxylic acid

5-((4-Carboxybenzyl)oxy)isophthalic acid | 5-[(4-carboxyphenyl)methoxy]benzene-1,3-dicarboxylic acid | MFCD34165753

Standard CAS: 1050912-62-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1050912-62-3
Multi CAS
No
Molecular Formula
C16H12O7
Molecular Weight
316.260000
Exact Mass
316.058303
SMILES
C1=CC(=CC=C1COC2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H12O7/c17-14(18)10-3-1-9(2-4-10)8-23-13-6-11(15(19)20)5-12(7-13)16(21)22/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22)
InChIKey
GOZATJNCMKPSAV-UHFFFAOYSA-N
Synonyms
5-((4-Carboxybenzyl)oxy)isophthalic acid 5-[(4-carboxyphenyl)methoxy]benzene-1,3-dicarboxylic acid MFCD34165753 5-[(4-Carboxybenzyl)oxy]isophthalic acid YSWG242

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
78.09
TPSA
121.13

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2
Consensus LogP
2.15
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly 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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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