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Home > Boronic Acids > 1312765-94-8
1312765-94-8 | 2(1H)-Isoquinolinecarboxylic acid, 6-borono-3,4-dihydro-, 2-(1,1-dimethylethyl) ester
CAS No: 1312765-94-8 Catalog No: AG000VU1 MDL No:MFCD08752239
Product Description
Catalog Number:
AG000VU1
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 6-borono-3,4-dihydro-, 2-(1,1-dimethylethyl) ester
CAS Number:
1312765-94-8
Molecular Formula:
C14H20BNO4
Molecular Weight:
277.1239
MDL Number:
MFCD08752239
IUPAC Name:
[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
InChI:
InChI=1S/C14H20BNO4/c1-14(2,3)20-13(17)16-7-6-10-8-12(15(18)19)5-4-11(10)9-16/h4-5,8,18-19H,6-7,9H2,1-3H3
InChI Key:
YRZFASFEBKAGEC-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1)ccc(c2)B(O)O)OC(C)(C)C
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.149g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
277.127g/mol
Monoisotopic Mass:
277.149g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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