[email protected]
CAS 29199-09-5 3′,6′-Bis(diethylamino)-2-(4-nitrophenyl)spiro[isoindole-1,9′-xanthene]-3-one molecular structure lightbox
CAS RN: 29199-09-5

3′,6′-Bis(diethylamino)-2-(4-nitrophenyl)spiro[isoindole-1,9′-xanthene]-3-one

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251106 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: ICTB2628
  • Purity/Analytical Methods: >98.0%(N)
GET A QUOTE

29199-09-5 / 3',6'-bis(diethylamino)-2-(4-nitrophenyl)spiro[isoindole-3,9'-xanthene]-1-one

Standard CAS: 29199-09-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29199-09-5
Multi CAS
Yes
Molecular Formula
C34H34N4O4
Molecular Weight
562.700000
Exact Mass
562.258006
InChI
InChI=1S/C34H34N4O4/c1-5-35(6-2)25-17-19-29-31(21-25)42-32-22-26(36(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)37(34)23-13-15-24(16-14-23)38(40)41/h9-22H,5-8H2,1-4H3
InChIKey
XZXFZILEZWXEND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
166.31
TPSA
79.16

LogP / Solubility

WLOGP
7.35
MLOGP
6.51
XLogP3
6.8
Consensus LogP
6.89
Log S (ESOL)
-7.85
Class (ESOL)
Insoluble
Log S (Ali)
-9.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Customers Also Viewed

Get In Touch

Contact Us