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CAS 825651-66-9 TAMRA azide, 5- isomer molecular structure lightbox
CAS RN: 825651-66-9

TAMRA azide, 5- isomer

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250308 100μL In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20260614 1ml In stock Shanghai, Shandong Inquiry
Batchno.20250721 500μL In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS825651-66-9
  • Purity/Analytical Methods: >99.0%
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825651-66-9 / 5-(3-azidopropylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

Standard CAS: 825651-66-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
825651-66-9
Multi CAS
Yes
Molecular Formula
C28H28N6O4
Molecular Weight
512.600000
Exact Mass
512.217203
InChI
InChI=1S/C28H28N6O4/c1-33(2)18-7-10-21-24(15-18)38-25-16-19(34(3)4)8-11-22(25)26(21)20-9-6-17(14-23(20)28(36)37)27(35)30-12-5-13-31-32-29/h6-11,14-16H,5,12-13H2,1-4H3,(H-,30,35,36,37)
InChIKey
XASWYZOPZJEQFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
20
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
145.01
TPSA
137.38

LogP / Solubility

WLOGP
3.1
MLOGP
2.76
XLogP3
4.2
Consensus LogP
3.35
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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