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149353-95-7 | 2,7(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester
CAS No: 149353-95-7 Catalog No: AG001LM9 MDL No:MFCD03094736
Product Description
Catalog Number:
AG001LM9
Chemical Name:
2,7(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester
CAS Number:
149353-95-7
Molecular Formula:
C15H18NO4-
Molecular Weight:
276.3077
MDL Number:
MFCD03094736
IUPAC Name:
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
InChI:
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-7-6-10-4-5-11(13(17)18)8-12(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChI Key:
FOOWPXAXLKCQAE-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1)cc(cc2)C(=O)[O-])OC(C)(C)C
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.32g/mol
Monoisotopic Mass:
277.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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