4-(2-morpholinoethylcarbamoyl)phenylboronic acid
Product Information
Molecular Formula
C13H19BN2O4
Molecular Weight
278.11
Description
4-(2-morpholinoethylcarbamoyl)phenylboronic acid is a strong contender for anti-tumor drug exploration by selectively blocking the catalytic activity of key enzymes related to malignant cell proliferation.
Synonyms
4-[(2-Morpholin-4-ylethyl)carbamoyl]benzeneboronic acid; [4-(2-morpholin-4-ylethylcarbamoyl)phenyl]boronic acid; (4-((2-Morpholinoethyl)carbamoyl)-phenyl)boronic acid; (4-((2-Morpholinoethyl)carbamoyl)phenyl)boronicacid; 4-(2-morpholmoethylcarbamoyl)phenylboronic acid; (4-{[2-(Morpholin-4-yl)ethyl]carbamoyl}phenyl)boronic acid; 4-(2-morpholinoethylcarbamoyl)phenylboronic acid; Boronicacid,b-[4-[[[2-(4-morpholinyl)ethyl]amino]carbonyl]phenyl]-
IUPAC Name
[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]boronic acid
SMILES
B(C1=CC=C(C=C1)C(=O)NCCN2CCOCC2)(O)O
InChI
InChI=1S/C13H19BN2O4/c17-13(11-1-3-12(4-2-11)14(18)19)15-5-6-16-7-9-20-10-8-16/h1-4,18-19H,5-10H2,(H,15,17)
InChI Key
SFJAUBYTKBOMQG-UHFFFAOYSA-N
Flash Point
Not applicable
Safety Information
Hazards
H318
Precautionary Statement
P280 - P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
278.1437873 g/mol
Monoisotopic Mass
278.1437873 g/mol
Topological Polar Surface Area
82Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
303
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
