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Home > Boronic Acids > 897375-70-1
897375-70-1 | 2,3(1H)-Isoquinolinedicarboxylicacid, 6-borono-3,4-dihydro-, 2-(1,1-dimethylethyl) 3-methyl ester
CAS No: 897375-70-1 Catalog No: AG004124 MDL No:
Product Description
Catalog Number:
AG004124
Chemical Name:
2,3(1H)-Isoquinolinedicarboxylicacid, 6-borono-3,4-dihydro-, 2-(1,1-dimethylethyl) 3-methyl ester
CAS Number:
897375-70-1
Molecular Formula:
C16H22BNO6
Molecular Weight:
335.1600
IUPAC Name:
[3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
InChI:
InChI=1S/C16H22BNO6/c1-16(2,3)24-15(20)18-9-10-5-6-12(17(21)22)7-11(10)8-13(18)14(19)23-4/h5-7,13,21-22H,8-9H2,1-4H3
InChI Key:
JPTWOZDREKFWEN-UHFFFAOYSA-N
SMILES:
COC(=O)C1Cc2cc(ccc2CN1C(=O)OC(C)(C)C)B(O)O
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.154g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
335.163g/mol
Monoisotopic Mass:
335.154g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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