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1150114-64-9 | Benzoic acid, 3-amino-4-borono-, 1-(1-methylethyl) ester, hydrochloride (1:1)
CAS No: 1150114-64-9 Catalog No: AG000FMD MDL No:MFCD12025975
Product Description
Catalog Number:
AG000FMD
Chemical Name:
Benzoic acid, 3-amino-4-borono-, 1-(1-methylethyl) ester, hydrochloride (1:1)
CAS Number:
1150114-64-9
Molecular Formula:
C10H15BClNO4
Molecular Weight:
259.4944
MDL Number:
MFCD12025975
IUPAC Name:
(2-amino-4-propan-2-yloxycarbonylphenyl)boronic acid;hydrochloride
InChI:
InChI=1S/C10H14BNO4.ClH/c1-6(2)16-10(13)7-3-4-8(11(14)15)9(12)5-7;/h3-6,14-15H,12H2,1-2H3;1H
InChI Key:
VMZVJIYHNDCEDU-UHFFFAOYSA-N
SMILES:
CC(OC(=O)c1ccc(c(c1)N)B(O)O)C.Cl
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.078g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
259.493g/mol
Monoisotopic Mass:
259.078g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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