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CAS 176961-53-8 2-(4-BROMO-PHENYL)-1H-IMIDAZOLE molecular structure lightbox
CAS RN: 176961-53-8

2-(4-BROMO-PHENYL)-1H-IMIDAZOLE

  • Product code: SSC-077412
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 176961-53-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

176961-53-8 / 2-(4-bromophenyl)-1H-imidazole

Standard CAS: 176961-53-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
176961-53-8
Multi CAS
No
Molecular Formula
C9H7BrN2
Molecular Weight
223.070000
Exact Mass
221.979260
SMILES
C1=CC(=CC=C1C2=NC=CN2)Br
InChI
InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)
InChIKey
IRIGPPDONXVEHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.72
TPSA
28.68

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

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
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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