[email protected]
CAS 130525-39-2 2,7-DI-TERT-BUTYL-9,9-DIMETHYL-4,5-XANTHENEDICARBOXYLIC ACID molecular structure lightbox
CAS RN: 130525-39-2

2,7-DI-TERT-BUTYL-9,9-DIMETHYL-4,5-XANTHENEDICARBOXYLIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS130525-39-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

130525-39-2 / 2,7-ditert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid

Standard CAS: 130525-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130525-39-2
Multi CAS
No
Molecular Formula
C25H30O5
Molecular Weight
410.500000
Exact Mass
410.209324
SMILES
CC1(C2=CC(=CC(=C2OC3=C(C=C(C=C31)C(C)(C)C)C(=O)O)C(=O)O)C(C)(C)C)C
InChI
InChI=1S/C25H30O5/c1-23(2,3)13-9-15(21(26)27)19-17(11-13)25(7,8)18-12-14(24(4,5)6)10-16(22(28)29)20(18)30-19/h9-12H,1-8H3,(H,26,27)(H,28,29)
InChIKey
VJSNHUACDSJJCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
116.4
TPSA
83.83

LogP / Solubility

WLOGP
6.11
MLOGP
5.4
XLogP3
6.7
Consensus LogP
6.07
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us