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Home > Boronic Acids > 179894-36-1
179894-36-1 | 1(2H)-Quinolinecarboxylic acid, 6-borono-2,2,4-trimethyl-, 1-(1,1-dimethylethyl) ester (9CI)
CAS No: 179894-36-1 Catalog No: AG0027BV MDL No:
Product Description
Catalog Number:
AG0027BV
Chemical Name:
1(2H)-Quinolinecarboxylic acid, 6-borono-2,2,4-trimethyl-, 1-(1,1-dimethylethyl) ester (9CI)
CAS Number:
179894-36-1
Molecular Formula:
C17H24BNO4
Molecular Weight:
317.1878
IUPAC Name:
[2,2,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]quinolin-6-yl]boronic acid
InChI:
InChI=1S/C17H24BNO4/c1-11-10-17(5,6)19(15(20)23-16(2,3)4)14-8-7-12(18(21)22)9-13(11)14/h7-10,21-22H,1-6H3
InChI Key:
GRFGSJUDWQWNGM-UHFFFAOYSA-N
SMILES:
O=C(N1c2ccc(cc2C(=CC1(C)C)C)B(O)O)OC(C)(C)C
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.18g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
317.192g/mol
Monoisotopic Mass:
317.18g/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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