N,N'-Dicyclohexyl-carbamimidic Acid Phenylmethyl Ester - CAS 6738-17-6

Catalog:	BB067927
Product Name:	N,N'-Dicyclohexyl-carbamimidic Acid Phenylmethyl Ester
CAS:	6738-17-6
Synonyms:	O-Benzyl-N,N'-dicyclohexylisourea; 2-Benzyl-1,3-dicyclohexyl-pseudourea

Technical Data

IUPAC Name:	benzyl N,N'-dicyclohexylcarbamimidate
Description:	N,N'-Dicyclohexyl-carbamimidic Acid Phenylmethyl Ester is used in the synthesis of [2-[2-Amino-3-hydroxy-2-(hydroxymethyl)propoxy]-1-hydroxypropyl]phosphonic Acid (A611565), which is a Fosfomycin (F727500) impurity. Fosfomycin is an antibiotic that exerts a broad spectrum of antibacterial activity.
Molecular Weight:	314.46
Molecular Formula:	C20H30N2O
Canonical SMILES:	C1CCC(CC1)NC(=NC2CCCCC2)OCC3=CC=CC=C3
InChI:	InChI=1S/C20H30N2O/c1-4-10-17(11-5-1)16-23-20(21-18-12-6-2-7-13-18)22-19-14-8-3-9-15-19/h1,4-5,10-11,18-19H,2-3,6-9,12-16H2,(H,21,22)
InChI Key:	UJOBHDUOSZUDRP-UHFFFAOYSA-N
Solubility:	DMSO (Slightly), Ethyl Acetate (Slightly)
Appearance:	Clear Colourless Oil
Storage:	Hygroscopic, Refrigerator, under inert atmosphere
References:	McGrath, J.W., et al. Org. Biomolec. Chem., 7, 9 (1944); Goto, M., et al. Antimicrob. Agents Chemother., 20, 393 (1981).

Complexity:	351
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	314.235813585
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	314.235813585
Rotatable Bond Count:	6
Topological Polar Surface Area:	33.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.1