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CAS 21811-74-5 5-((4 6-DICHLOROTRIAZIN-2-YL)AMINO) molecular structure lightbox
CAS RN: 21811-74-5

5-((4 6-DICHLOROTRIAZIN-2-YL)AMINO)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260417 25mg / 100mg / 250mg Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS21811-74-5
  • Purity/Analytical Methods: >99.0%
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21811-74-5 / 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride

Standard CAS: 21811-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21811-74-5
Multi CAS
No
Molecular Formula
C23H13Cl3N4O5
Molecular Weight
531.700000
Exact Mass
529.995153
SMILES
C1=CC2=C(C=C1NC3=NC(=NC(=N3)Cl)Cl)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O.Cl
InChI
InChI=1S/C23H12Cl2N4O5.ClH/c24-20-27-21(25)29-22(28-20)26-10-1-4-14-13(7-10)19(32)34-23(14)15-5-2-11(30)8-17(15)33-18-9-12(31)3-6-16(18)23;/h1-9,30-31H,(H,26,27,28,29);1H
InChIKey
TZGKHPXUAULWOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
3
Molar refractivity
128.4
TPSA
126.69

LogP / Solubility

WLOGP
5.32
MLOGP
4.72
XLogP3
5.32
Consensus LogP
5.12
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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