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CAS 1246548-54-8 3-(2-BROMO-PHENYL)-PIPERAZIN-2-ONE molecular structure lightbox
CAS RN: 1246548-54-8

3-(2-BROMO-PHENYL)-PIPERAZIN-2-ONE

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  • Product code: starshine_CAS1246548-54-8
  • Purity/Analytical Methods: >99.0%
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1246548-54-8 / 3-(2-bromophenyl)piperazin-2-one

Standard CAS: 1246548-54-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1246548-54-8
Multi CAS
No
Molecular Formula
C10H11BrN2O
Molecular Weight
255.110000
Exact Mass
254.005480
SMILES
C1CNC(=O)C(N1)C2=CC=CC=C2Br
InChI
InChI=1S/C10H11BrN2O/c11-8-4-2-1-3-7(8)9-10(14)13-6-5-12-9/h1-4,9,12H,5-6H2,(H,13,14)
InChIKey
MUQXZTVVAQKOSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.9
TPSA
41.13

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
1.3
Consensus LogP
1.19
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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