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CAS 2250288-69-6 TD-106 molecular structure lightbox
CAS RN: 2250288-69-6

TD-106

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251228 100mg In stock Shanghai Inquiry
Batchno.20250602 1g In stock Shanghai Inquiry
Batchno.20251226 250mg In stock Shanghai Inquiry
Batchno.20250110 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2250288-69-6
  • Purity/Analytical Methods: >99.0%
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2250288-69-6 / 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione

Standard CAS: 2250288-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2250288-69-6
Multi CAS
No
Molecular Formula
C12H11N5O3
Molecular Weight
273.250000
Exact Mass
273.086189
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C=CC=C3N=N2)N
InChI
InChI=1S/C12H11N5O3/c13-6-2-1-3-7-10(6)12(20)17(16-15-7)8-4-5-9(18)14-11(8)19/h1-3,8H,4-5,13H2,(H,14,18,19)
InChIKey
DXZBHVQOULDEPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
69.63
TPSA
119.97

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.56
XLogP3
0.7
Consensus LogP
-0.17
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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