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CAS 3534-05-2 2-CHLORO-1-(10,11-DIHYDRO-DIBENZO[B,F]AZEPIN-5-YL)-ETHANONE molecular structure lightbox
CAS RN: 3534-05-2

2-CHLORO-1-(10,11-DIHYDRO-DIBENZO[B,F]AZEPIN-5-YL)-ETHANONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250604 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3534-05-2
  • Purity/Analytical Methods: >99.0%
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3534-05-2 / 2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

Standard CAS: 3534-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3534-05-2
Multi CAS
No
Molecular Formula
C16H14CLNO
Molecular Weight
271.740000
Exact Mass
271.076392
InChI
InChI=1S/C16H14ClNO/c17-11-16(19)18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2
InChIKey
TXCPQCCKJNJBJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
78.16
TPSA
20.31

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
3.8
Consensus LogP
3.58
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

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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