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CAS 328546-65-2 9-NITRO-1,2,3,4-TETRAHYDRO-5H-1,4-BENZODIAZEPIN-5-ONE molecular structure lightbox
CAS RN: 328546-65-2

9-NITRO-1,2,3,4-TETRAHYDRO-5H-1,4-BENZODIAZEPIN-5-ONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260630 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS328546-65-2
  • Purity/Analytical Methods: >99.0%
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328546-65-2 / 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

Standard CAS: 328546-65-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
328546-65-2
Multi CAS
No
Molecular Formula
C9H9N3O3
Molecular Weight
207.190000
Exact Mass
207.064391
InChI
InChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13)
InChIKey
ZSLHWCFNYIEQJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.92
TPSA
84.27

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.8
Consensus LogP
0.74
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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