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145525-27-5 | 2(1H)-Isoquinolinecarboxylic acid, 3-formyl-3,4-dihydro-, 1,1-dimethylethyl ester, (3S)-
CAS No: 145525-27-5 Catalog No: AG001D5M MDL No:MFCD06738675
Product Description
Catalog Number:
AG001D5M
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 3-formyl-3,4-dihydro-, 1,1-dimethylethyl ester, (3S)-
CAS Number:
145525-27-5
Molecular Formula:
C15H19NO3
Molecular Weight:
261.3163
MDL Number:
MFCD06738675
IUPAC Name:
tert-butyl (3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI:
InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-7,10,13H,8-9H2,1-3H3/t13-/m0/s1
InChI Key:
RQBSVZLMTABKNG-ZDUSSCGKSA-N
SMILES:
O=C[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
261.136g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.321g/mol
Monoisotopic Mass:
261.136g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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