Methyl 11-bromoundecanoate - CAS 6287-90-7

Technical Data

IUPAC Name:	methyl 11-bromoundecanoate
Description:	Methyl 11-bromoundecanoate (CAS# 6287-90-7) is a brominated fatty acid building block, used in the synthesis of Emmyguyacins A and B, which are proposed inhibitors of the influenza virus.
Molecular Weight:	279.21
Molecular Formula:	C12H23BrO2
Canonical SMILES:	COC(=O)CCCCCCCCCCBr
InChI:	InChI=1S/C12H23BrO2/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h2-11H2,1H3
InChI Key:	HFNPVFKUZYCDIB-UHFFFAOYSA-N
Boiling Point:	115 ℃ / 0.04 mmHg (lit.)
Density:	1.157 g/cm³
Appearance:	Colorless to yellow liquid
Storage:	Pure form, -20°C, 3 years; 4°C, 2 years; In solvent, -80°C, 6 months; -20°C, 1 month
MDL:	MFCD00045047
LogP:	4.06520

Publication Number	Title	Priority Date
WO-2021211436-A1	Idebenone compounds	20200413
WO-2020181050-A1	Compounds, compositions, and methods for the treatment of disease	20190305
CA-3131620-A1	Compounds, compositions, and methods for the treatment of disease	20190305
JP-2020083876-A	Glycolipids that can control immune activity with light	20181130
WO-2020093061-A1	Therapeutic methods	20181102

Complexity:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	278.08814
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	278.08814
Rotatable Bond Count:	11
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6