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CAS 118000-66-1 2-(4-BROMOPHENYL)-6-IODOIMIDAZO(1 2-A)P& molecular structure lightbox
CAS RN: 118000-66-1

2-(4-BROMOPHENYL)-6-IODOIMIDAZO(1 2-A)P&

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  • Product code: starshine_CAS118000-66-1
  • Purity/Analytical Methods: >99.0%
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118000-66-1 / 2-(4-bromophenyl)-6-iodoimidazo[1,2-a]pyridine

2-(4-Bromophenyl)-6-iodoimidazo[1,2-a]pyridine | DTXSID60554872 | 2-(4-Bromophenyl)-6-iodoimidazo(1,2-a)pyridine

Standard CAS: 118000-66-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118000-66-1
Multi CAS
Yes
Molecular Formula
C13H8BrIN2
Molecular Weight
399.020000
Exact Mass
397.891560
SMILES
C1=CC(=CC=C1C2=CN3C=C(C=CC3=N2)I)Br
InChI
InChI=1S/C13H8BrIN2/c14-10-3-1-9(2-4-10)12-8-17-7-11(15)5-6-13(17)16-12/h1-8H
InChIKey
DOUYIPIXURZQRX-UHFFFAOYSA-N
Synonyms
2-(4-Bromophenyl)-6-iodoimidazo[1,2-a]pyridine DTXSID60554872 2-(4-Bromophenyl)-6-iodoimidazo(1,2-a)pyridine RefChem:252037 DTXCID90505655

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
81.05
TPSA
17.3

LogP / Solubility

WLOGP
4.37
MLOGP
3.87
XLogP3
4.8
Consensus LogP
4.35
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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