(2R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-methyl-1,2-propanediol - CAS 681490-91-5

Catalog:	BB062336
Product Name:	(2R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-methyl-1,2-propanediol
CAS:	681490-91-5
Synonyms:	(R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-methylpropane-1,2-diol; (R)-2-chloro-1-(2,3-dihydroxy-2-methylpropyl)-4-nitroimidazole

Technical Data

IUPAC Name:	(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropane-1,2-diol
Description:	(2R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-methyl-1,2-propanediol 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:	235.62
Molecular Formula:	C7H10ClN3O4
Canonical SMILES:	CC(CN1C=C(N=C1Cl)[N+](=O)[O-])(CO)O
InChI:	InChI=1S/C7H10ClN3O4/c1-7(13,4-12)3-10-2-5(11(14)15)9-6(10)8/h2,12-13H,3-4H2,1H3/t7-/m1/s1
InChI Key:	UEYAJHCNNXRAIQ-SSDOTTSWSA-N
Solubility:	Chloroform, DCM
Appearance:	Off-White Solid
References:	Sasaki, H., et al. J. Med. Chem., 49, 7854 (2006).

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	235.0359835
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	235.0359835
Rotatable Bond Count:	3
Topological Polar Surface Area:	104Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0