4-Phenylimidazole - CAS 670-95-1

Catalog:	BB033190
Product Name:	4-Phenylimidazole
CAS:	670-95-1
Synonyms:	5-phenyl-1H-imidazole; 5-phenyl-1H-imidazole

Technical Data

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Computed Properties

IUPAC Name:	5-phenyl-1H-imidazole
Description:	An imidazole derivative as antitermite agent.
Molecular Weight:	144.17
Molecular Formula:	C9H8N2
Canonical SMILES:	C1=CC=C(C=C1)C2=CN=CN2
InChI:	InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
InChI Key:	XHLKOHSAWQPOFO-UHFFFAOYSA-N
Boiling Point:	379.8 °C
Density:	1.141 g/cm³
LogP:	2.07670

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CN-113354531-A	Friedel-crafts acylation method based on phthalic anhydride and aromatic alkyl compound	20210701
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PMID	Publication Date	Title	Journal
31264862	20190725	Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1	Journal of medicinal chemistry
26207924	20151125	Challenges and Opportunities in the Discovery of New Therapeutics Targeting the Kynurenine Pathway	Journal of medicinal chemistry
22616902	20120614	Rational design of 4-aryl-1,2,3-triazoles for indoleamine 2,3-dioxygenase 1 inhibition	Journal of medicinal chemistry
22500029	20120601	Unusual spectroscopic and ligand binding properties of the cytochrome P450-flavodoxin fusion enzyme XplA	The Journal of biological chemistry
21361337	20110412	Structure and reaction mechanism in the heme dioxygenases	Biochemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.068748264
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	144.068748264
Rotatable Bond Count:	1
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7