Di-tert-butyl [(Z)-1-Propenyl]phosphonate - CAS 25383-05-5

Catalog:	BB068089
Product Name:	Di-tert-butyl [(Z)-1-Propenyl]phosphonate
CAS:	25383-05-5
Synonyms:	Di-tert-butyl Ester (Z)-Propenyl-phosphonic Acid; bis(1,1-Dimethylethyl) Ester (Z)-1-Propenyl-phosphonic Acid

Technical Data

IUPAC Name:	2-methyl-2-[(2-methylpropan-2-yl)oxy-prop-1-enylphosphoryl]oxypropane
Description:	Di-tert-butyl [(Z)-1-Propenyl]phosphonate is an intermediate in the synthesis of cis-Propenylphosphonic Acid (R)-(+)-α-Methylbenzylamine Salt (P768980) which is used as a reagent in the microbial production of Fosfomycin (F727505); a compound used as an antibiotic in the treatment of urinary tract infections.
Molecular Weight:	234.27
Molecular Formula:	C11H23O3P
Canonical SMILES:	CC=CP(=O)(OC(C)(C)C)OC(C)(C)C
InChI:	InChI=1S/C11H23O3P/c1-8-9-15(12,13-10(2,3)4)14-11(5,6)7/h8-9H,1-7H3
InChI Key:	JGVWOXDBNKSJCM-UHFFFAOYSA-N
References:	Watanabe, M., et al. Appl. Environ. Microb., 65, 1036 (1999); Itoh, N., et al. Appl. Microbiol. Biot., 43, 394 (1995); White, R.F., et al. Appl. Microbiol., 22, 55 (1971); Keating, G. et al. Drugs, 73, 1951 (2013); Demir, T. et al. Int. J. Infect. Dis., 17, e966 (2013).

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.13848159
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.13848159
Rotatable Bond Count:	5
Topological Polar Surface Area:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	2.2