1-(4-Nitrobenzyl)imidazole - CAS 18994-90-6

Catalog:	BB014683
Product Name:	1-(4-Nitrobenzyl)imidazole
CAS:	18994-90-6
Synonyms:	1-[(4-nitrophenyl)methyl]imidazole; 1-[(4-nitrophenyl)methyl]imidazole

Technical Data

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Computed Properties

IUPAC Name:	1-[(4-nitrophenyl)methyl]imidazole
Description:	1-(4-Nitrobenzyl)imidazole (CAS# 18994-90-6) is a useful research chemical.
Molecular Weight:	203.20
Molecular Formula:	C10H9N3O2
Canonical SMILES:	C1=CC(=CC=C1CN2C=CN=C2)[N+](=O)[O-]
InChI:	InChI=1S/C10H9N3O2/c14-13(15)10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8H,7H2
InChI Key:	FLYGQJXMRPZYHQ-UHFFFAOYSA-N
Boiling Point:	418.5 °C at 760 mmHg
Density:	1.29 g/cm³
MDL:	MFCD01799096
LogP:	2.36280

Publication Number	Title	Priority Date
CN-112581856-A	Temperature indicating label	20201229
CN-109336756-A	A kind of hydrogenation-dehalogenation method of halogenated aromatic	20181120
CN-109336756-B	Hydrogenation dehalogenation method of halogenated aromatic hydrocarbon	20181120
CN-109065832-A	A method of in serondary lithium battery metal negative electrode surface growth protecting layer	20180625
CN-109065832-B	Method for growing protective layer on surface of metal negative electrode of secondary lithium battery	20180625

PMID	Publication Date	Title	Journal
19608417	20090815	Synthesis and biochemical evaluation of a range of sulfonated derivatives of 4-hydroxybenzyl imidazole as highly potent inhibitors of rat testicular 17alpha-hydroxylase/17,20-lyase (P-450(17alpha))	Bioorganic & medicinal chemistry letters
16750362	20060801	Synthesis and biochemical evaluation of a range of potent benzyl imidazole-based compounds as potential inhibitors of the enzyme complex 17alpha-hydroxylase/17,20-lyase (P450(17alpha))	Bioorganic & medicinal chemistry letters
12064052	20020101	Synthesis and calcium antagonist activity of new 1,4-dihydropyridines containing nitrobenzylimidazolyl substituent in guinea-pig ileal smooth muscle	Bollettino chimico farmaceutico

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Complexity:	221
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.069476538
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.069476538
Rotatable Bond Count:	2
Topological Polar Surface Area:	63.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4