CAS 705-19-1 | 1H-Imidazole-1-ethanol,2-methyl-4-nitro- | CAS Number 705-19-1

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705-19-1 | 1H-Imidazole-1-ethanol,2-methyl-4-nitro-

CAS No: 705-19-1 Catalog No: AG005IGK MDL No:MFCD00196022

Product Description

Catalog Number:

AG005IGK

Chemical Name:

1H-Imidazole-1-ethanol,2-methyl-4-nitro-

CAS Number:

705-19-1

Molecular Formula:

C6H9N3O3

Molecular Weight:

171.1540

MDL Number:

MFCD00196022

IUPAC Name:

2-(2-methyl-4-nitroimidazol-1-yl)ethanol

InChI:

InChI=1S/C6H9N3O3/c1-5-7-6(9(11)12)4-8(5)2-3-10/h4,10H,2-3H2,1H3

InChI Key:

RSXWJXPKLRYMHW-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1cn(c(n1)C)CCO

UNII:

0WI2PRW4QM

Properties

Complexity:

170

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

171.064g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

171.156g/mol

Monoisotopic Mass:

171.064g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

83.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.6

Literature

Title	Journal
Structure-activity relationships of antitubercular nitroimidazoles. 1. Structural features associated with aerobic and anaerobic activities of 4- and 5-nitroimidazoles.	Journal of medicinal chemistry 20090312
Effect of the hypoxic cell sensitizer isometronidazole on local control of two human squamous cell carcinomas after fractionated irradiation.	Strahlentherapie und Onkologie : Organ der Deutschen Rontgengesellschaft ... [et al] 20040601