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CAS 25823-53-4 3-CHLORO-6,7-DIHYDRO-5H-BENZO[6,7]CYCLOHEPTA[1,2-C]PYRIDAZINE molecular structure lightbox
CAS RN: 25823-53-4

3-CHLORO-6,7-DIHYDRO-5H-BENZO[6,7]CYCLOHEPTA[1,2-C]PYRIDAZINE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260511 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS25823-53-4
  • Purity/Analytical Methods: >99.0%
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25823-53-4 / 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene

Standard CAS: 25823-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25823-53-4
Multi CAS
No
Molecular Formula
C13H11ClN2
Molecular Weight
230.690000
Exact Mass
230.061076
SMILES
C1CC2=CC=CC=C2C3=NN=C(C=C3C1)Cl
InChI
InChI=1S/C13H11ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,4,7-8H,3,5-6H2
InChIKey
PJMKITDIWYPIHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.23
H-bond acceptors
2
Molar refractivity
64.5
TPSA
25.78

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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