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CAS 27038-63-7 8-CHLORO-1,3,4,5-TETRAHYDRO-2H-1,5-BENZODIAZEPIN-2-ONE molecular structure lightbox
CAS RN: 27038-63-7

8-CHLORO-1,3,4,5-TETRAHYDRO-2H-1,5-BENZODIAZEPIN-2-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251029 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27038-63-7
  • Purity/Analytical Methods: >99.0%
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27038-63-7 / 7-chloro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

Standard CAS: 27038-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27038-63-7
Multi CAS
No
Molecular Formula
C9H9ClN2O
Molecular Weight
196.630000
Exact Mass
196.040341
SMILES
C1CNC2=C(C=C(C=C2)Cl)NC1=O
InChI
InChI=1S/C9H9ClN2O/c10-6-1-2-7-8(5-6)12-9(13)3-4-11-7/h1-2,5,11H,3-4H2,(H,12,13)
InChIKey
UVRJYVZLBHBAFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.19
TPSA
41.13

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
1.4
Consensus LogP
1.78
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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