(R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-hydroxy-2-methylpropyl 4-Nitrobenzoate - CAS 681490-95-9

Catalog:	BB070065
Product Name:	(R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-hydroxy-2-methylpropyl 4-Nitrobenzoate
CAS:	681490-95-9
Synonyms:	(R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-hydroxy-2-methylpropyl 4-Nitrobenzoate; [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-nitrobenzoate; 1H-Imidazole-1-propanol, 2-chloro-beta-hydroxy-beta-methyl-4-nitro-, 1-(4-nitrobenzoate), (betaR)-

Technical Data

IUPAC Name:	[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-nitrobenzoate
Description:	(R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-hydroxy-2-methylpropyl 4-Nitrobenzoate is an intermediate in the synthesis of Delamanid (D230660), a novel anti-tuberculosis medication that inhibits mycolic acid synthesis and shows potent in-vitro and in-vivo activity against drug-resistant strains of Mycobacterium tuberculosis.
Molecular Weight:	384.73
Molecular Formula:	C14H13ClN4O7
Canonical SMILES:	CC(CN1C=C(N=C1Cl)[N+](=O)[O-])(COC(=O)C2=CC=C(C=C2)[N+](=O)[O-])O
InChI:	InChI=1S/C14H13ClN4O7/c1-14(21,7-17-6-11(19(24)25)16-13(17)15)8-26-12(20)9-2-4-10(5-3-9)18(22)23/h2-6,21H,7-8H2,1H3/t14-/m1/s1
InChI Key:	WRIQRJXTNAPREP-CQSZACIVSA-N
Solubility:	Chloroform, DCM
Appearance:	Off-White Solid

Complexity:	546
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	384.0472765
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	384.0472765
Rotatable Bond Count:	6
Topological Polar Surface Area:	156Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2