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CAS 1260774-29-5 6-BROMO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPIN-1-ONE molecular structure lightbox
CAS RN: 1260774-29-5

6-BROMO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPIN-1-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260323 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1260774-29-5
  • Purity/Analytical Methods: >99.0%
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1260774-29-5 / 6-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one

Standard CAS: 1260774-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260774-29-5
Multi CAS
No
Molecular Formula
C10H10BrNO
Molecular Weight
240.100000
Exact Mass
238.994580
SMILES
C1CC2=C(C=CC=C2Br)C(=O)NC1
InChI
InChI=1S/C10H10BrNO/c11-9-5-1-3-8-7(9)4-2-6-12-10(8)13/h1,3,5H,2,4,6H2,(H,12,13)
InChIKey
PQALDHKLTCQGDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.8
TPSA
29.1

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
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)
-2.68

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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