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1008517-84-7 | 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6-iodo-, 1,1-dimethylethyl ester
CAS No: 1008517-84-7 Catalog No: AG00030B MDL No:
Product Description
Catalog Number:
AG00030B
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6-iodo-, 1,1-dimethylethyl ester
CAS Number:
1008517-84-7
Molecular Formula:
C14H18INO2
Molecular Weight:
359.2027
IUPAC Name:
tert-butyl 6-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI:
InChI=1S/C14H18INO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
InChI Key:
PGOBTROTHMDANQ-UHFFFAOYSA-N
SMILES:
Ic1ccc2c(c1)CCN(C2)C(=O)OC(C)(C)C
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.038g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
359.207g/mol
Monoisotopic Mass:
359.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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