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CAS 1094432-96-8 9-BROMO-2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-5-ONE molecular structure lightbox
CAS RN: 1094432-96-8

9-BROMO-2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-5-ONE

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Batchno.20250618 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1094432-96-8
  • Purity/Analytical Methods: >99.0%
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1094432-96-8 / 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one

9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one | RefChem:549247 | 843-235-1

Standard CAS: 1094432-96-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1094432-96-8
Multi CAS
No
Molecular Formula
C10H9BrO2
Molecular Weight
241.080000
Exact Mass
239.978590
SMILES
C1CC(=O)C2=C(C(=CC=C2)Br)OC1
InChI
InChI=1S/C10H9BrO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2
InChIKey
QRVUNSFWSWJJHJ-UHFFFAOYSA-N
Synonyms
9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one RefChem:549247 843-235-1 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one MFCD11206490

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
Molar refractivity
53.2
TPSA
26.3

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.4
Consensus LogP
2.56
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.2

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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