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1260644-27-6 | 1,2(1H)-Isoquinolinedicarboxylic acid, 6-fluoro-3,4-dihydro-, 2-(1,1-dimethylethyl) ester
CAS No: 1260644-27-6 Catalog No: AG000QXB MDL No:MFCD04114849
Product Description
Catalog Number:
AG000QXB
Chemical Name:
1,2(1H)-Isoquinolinedicarboxylic acid, 6-fluoro-3,4-dihydro-, 2-(1,1-dimethylethyl) ester
CAS Number:
1260644-27-6
Molecular Formula:
C15H17FNO4-
Molecular Weight:
294.2982
MDL Number:
MFCD04114849
IUPAC Name:
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
InChI:
InChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)
InChI Key:
VWNPAQSTAAGPBH-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1N(CCc2c1ccc(c2)F)C(=O)OC(C)(C)C
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.122g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
295.31g/mol
Monoisotopic Mass:
295.122g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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