CAS 670-95-1 | 4-Phenylimidazole | CAS Number 670-95-1

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670-95-1 | 4-Phenylimidazole

CAS No: 670-95-1 Catalog No: AG003LZD MDL No:MFCD00005197

Product Description

Catalog Number:

AG003LZD

Chemical Name:

4-Phenylimidazole

CAS Number:

670-95-1

Molecular Formula:

C9H8N2

Molecular Weight:

144.1732

MDL Number:

MFCD00005197

IUPAC Name:

5-phenyl-1H-imidazole

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

SMILES:

c1ccc(cc1)c1c[nH]cn1

EC Number:

211-580-1

NSC Number:

195337

Properties

Complexity:

119

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

144.069g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

144.177g/mol

Monoisotopic Mass:

144.069g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

28.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.7

Literature

Title	Journal
Rational design of 4-aryl-1,2,3-triazoles for indoleamine 2,3-dioxygenase 1 inhibition.	Journal of medicinal chemistry 20120614
Unusual spectroscopic and ligand binding properties of the cytochrome P450-flavodoxin fusion enzyme XplA.	The Journal of biological chemistry 20120601
Structure and reaction mechanism in the heme dioxygenases.	Biochemistry 20110412
Dipyrrin based silver [2 + 2] metallamacrocycles.	Dalton transactions (Cambridge, England : 2003) 20110114
Amino acid substitutions at the major insertion loop of Candida albicans sterol 14alpha-demethylase are involved in fluconazole resistance.	PloS one 20110101
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Ligand-induced conformational heterogeneity of cytochrome P450 CYP119 identified by 2D NMR spectroscopy with the unnatural amino acid (13)C-p-methoxyphenylalanine.	Journal of the American Chemical Society 20081203
Exploring the mechanism of tryptophan 2,3-dioxygenase.	Biochemical Society transactions 20081201
Structure based development of phenylimidazole-derived inhibitors of indoleamine 2,3-dioxygenase.	Journal of medicinal chemistry 20080828
Crystal structure and properties of CYP231A2 from the thermoacidophilic archaeon Picrophilus torridus.	Biochemistry 20080219
Ligand-assisted inhibition in cytochrome P450 158A2 from Streptomyces coelicolor A3(2).	Biochemistry 20060620
Conformational flexibility of mammalian cytochrome P450 2B4 in binding imidazole inhibitors with different ring chemistry and side chains. Solution thermodynamics and molecular modeling.	The Journal of biological chemistry 20060324
Crystallization and preliminary crystallographic studies of human indoleamine 2,3-dioxygenase.	Acta crystallographica. Section F, Structural biology and crystallization communications 20060301
Structural diversities of active site in clinical azole-bound forms between sterol 14alpha-demethylases (CYP51s) from human and Mycobacterium tuberculosis.	The Journal of biological chemistry 20050311
Homology modeling of lanosterol 14alpha-demethylase of Candida albicans and Aspergillus fumigatus and insights into the enzyme-substrate Interactions.	Journal of biomolecular structure & dynamics 20040801
4-Phenyl-1H-imidazole (a low-temperature redetermination), 1-benzyl-1H-imidazole and 1-mesityl-1H-imidazole.	Acta crystallographica. Section C, Crystal structure communications 20040801
Theoretical study of the ligand-CYP2B4 complexes: effect of structure on binding free energies and heme spin state.	Proteins 20040601
Amino acid residues critical for differential inhibition of CYP2B4, CYP2B5, and CYP2B1 by phenylimidazoles.	Molecular pharmacology 20010301