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139233-51-5 | 1,2-Benzenediol, 4-(1,2,3,4-tetrahydro-7-hydroxy-8-methyl-4-isoquinolinyl)-, hydrochloride, (R)- (9CI)
CAS No: 139233-51-5 Catalog No: AG001AJD MDL No:
Product Description
Catalog Number:
AG001AJD
Chemical Name:
1,2-Benzenediol, 4-(1,2,3,4-tetrahydro-7-hydroxy-8-methyl-4-isoquinolinyl)-, hydrochloride, (R)- (9CI)
CAS Number:
139233-51-5
Molecular Formula:
C16H18ClNO3
Molecular Weight:
307.7720
IUPAC Name:
4-(7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzene-1,2-diol
InChI:
InChI=1S/C16H17NO3/c1-9-12-7-17-8-13(11(12)3-5-14(9)18)10-2-4-15(19)16(20)6-10/h2-6,13,17-20H,7-8H2,1H3
InChI Key:
ILRLAKGRRDIUQI-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1O)[C@H]1CNCc2c1ccc(c2C)O.Cl
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.121g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
271.316g/mol
Monoisotopic Mass:
271.121g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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