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16659-88-4 | 6,7-Isoquinolinediol, 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-, hydrobromide (1:1)
CAS No: 16659-88-4 Catalog No: AG001WUG MDL No:MFCD00012742
Product Description
Catalog Number:
AG001WUG
Chemical Name:
6,7-Isoquinolinediol, 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-, hydrobromide (1:1)
CAS Number:
16659-88-4
Molecular Formula:
C16H18BrNO4
Molecular Weight:
368.2224
MDL Number:
MFCD00012742
IUPAC Name:
1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
InChI:
InChI=1S/C16H17NO4.BrH/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12;/h1-2,6-8,12,17-21H,3-5H2;1H
InChI Key:
WAADYLVPNMRUKN-UHFFFAOYSA-N
SMILES:
Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O.Br
NSC Number:
118071
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.042g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
368.227g/mol
Monoisotopic Mass:
367.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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