CAS RN: 1119195-95-7
1,3-Benzenedicarboxylic acid, 5,5′-(2,6-naphthalenediyl)bis-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260308 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1119195-95-7
- Purity/Analytical Methods: >99.0%
1119195-95-7 / 5-[6-(3,5-dicarboxyphenyl)naphthalen-2-yl]benzene-1,3-dicarboxylic acid
5,5'-(Naphthalene-2,6-diyl)diisophthalic acid | 5-[6-(3,5-dicarboxyphenyl)naphthalen-2-yl]benzene-1,3-dicarboxylic acid | MFCD34473491
Basic Information
CAS
1119195-95-7
Multi CAS
No
Molecular Formula
C26H16O8
Molecular Weight
456.400000
Exact Mass
456.084517
SMILES
C1=CC2=C(C=CC(=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C=C1C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C26H16O8/c27-23(28)19-7-17(8-20(11-19)24(29)30)15-3-1-13-5-16(4-2-14(13)6-15)18-9-21(25(31)32)12-22(10-18)26(33)34/h1-12H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
CYKPOGLPCGBVSQ-UHFFFAOYSA-N
Synonyms
5,5'-(Naphthalene-2,6-diyl)diisophthalic acid
5-[6-(3,5-dicarboxyphenyl)naphthalen-2-yl]benzene-1,3-dicarboxylic acid
MFCD34473491
CS-0169968
F74261
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
122.66
TPSA
149.2
LogP / Solubility
WLOGP
4.97
MLOGP
4.4
XLogP3
4.5
Consensus LogP
4.62
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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