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99612-76-7 | Isoquinoline, 1-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-6,7-dimethoxy-
CAS No: 99612-76-7 Catalog No: AG005S9Z MDL No:
Product Description
Catalog Number:
AG005S9Z
Chemical Name:
Isoquinoline, 1-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-6,7-dimethoxy-
CAS Number:
99612-76-7
Molecular Formula:
C18H19NO4
Molecular Weight:
313.3478
IUPAC Name:
1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
InChI:
InChI=1S/C18H19NO4/c1-20-15-7-11-5-6-19-18(13(11)9-16(15)21-2)12-3-4-14-17(8-12)23-10-22-14/h3-4,7-9,18-19H,5-6,10H2,1-2H3
InChI Key:
MYGMGHIHUCDVKW-UHFFFAOYSA-N
SMILES:
COc1cc2CCNC(c2cc1OC)c1ccc2c(c1)OCO2
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.131g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.353g/mol
Monoisotopic Mass:
313.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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