2-Oxa-7-azaspiro[3.5]nonane Hemioxalate - CAS 1429056-28-9

Catalog:	BB058532
Product Name:	2-Oxa-7-azaspiro[3.5]nonane Hemioxalate
CAS:	1429056-28-9
Synonyms:	2-Oxa-7-azaspiro[3.5]nonane hemioxalate; 2-Oxa-7-azaspiro[3.5]nonane oxalate(2:1); 2-OXA-7-AZASPIRO[3.5]NONANE HEMI-OXALATE

Technical Data

IUPAC Name:	2-oxa-7-azaspiro[3.5]nonaneoxalic acid
Description:	2-Oxa-7-azaspiro[3.5]nonane is an intermediate used to prepare benzothienoazepine derivatives as potent respiratory syncytial virus RNA polymerase inhibitors. It is also used to prepare 1,7-Diazacarbazole derivatives as inhibitors of checkpoint kinase 1.
Molecular Weight:	2(127.18) + 90.03
Molecular Formula:	2(C7H13NO)·C2H2O4
Canonical SMILES:	C1CNCCC12COC2.C1CNCCC12COC2.C(=O)(C(=O)O)O
InChI:	InChI=1S/2C7H13NO.C2H2O4/c21-3-8-4-2-7(1)5-9-6-73-1(4)2(5)6/h28H,1-6H2(H,3,4)(H,5,6)
InChI Key:	WWVUFRRXXSVWBJ-UHFFFAOYSA-N
Melting Point:	>160°C (dec.)
Solubility:	DMSO (Slightly, Heated), Methanol (Slightly)
Appearance:	White to Off-White Solid
References:	Xiong, H., et al. Bioorg. Med. Chem. Lett., 23, 6789 (2013); Gazzard, L., et al. J. Med. Chem., 58, 5053 (2015).

Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	344.19473662
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	344.19473662
Rotatable Bond Count:	1
Topological Polar Surface Area:	117Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0