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Home > Boronic Acids > 957061-03-9
957061-03-9 | (3-((2-(Pyrrolidin-1-yl);ethyl);carbamoyl);phenyl);boronic acid hydrochloride
CAS No: 957061-03-9 Catalog No: AG003BPU MDL No:MFCD09027257
Product Description
Catalog Number:
AG003BPU
Chemical Name:
(3-((2-(Pyrrolidin-1-yl);ethyl);carbamoyl);phenyl);boronic acid hydrochloride
CAS Number:
957061-03-9
Molecular Formula:
C13H20BClN2O3
Molecular Weight:
298.5735
MDL Number:
MFCD09027257
IUPAC Name:
[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]boronic acid;hydrochloride
InChI:
InChI=1S/C13H19BN2O3.ClH/c17-13(15-6-9-16-7-1-2-8-16)11-4-3-5-12(10-11)14(18)19;/h3-5,10,18-19H,1-2,6-9H2,(H,15,17);1H
InChI Key:
WUPWGLGHPLQRPJ-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)B(O)O)NCCN1CCCC1.Cl
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
298.574g/mol
Monoisotopic Mass:
298.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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