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36120-58-8 | 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)-
CAS No: 36120-58-8 Catalog No: AG007BDR MDL No:
Product Description
Catalog Number:
AG007BDR
Chemical Name:
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)-
CAS Number:
36120-58-8
Molecular Formula:
C16H18N2O4
Molecular Weight:
302.3251
IUPAC Name:
1-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
InChI:
InChI=1S/C16H18N2O4/c1-8-16(22)14(10(7-19)6-18-8)15-11-5-13(21)12(20)4-9(11)2-3-17-15/h4-6,15,17,19-22H,2-3,7H2,1H3
InChI Key:
XGMGYAMJDYPOES-UHFFFAOYSA-N
SMILES:
OCc1cnc(c(c1C1NCCc2c1cc(O)c(c2)O)O)C
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.127g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
302.33g/mol
Monoisotopic Mass:
302.127g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| A novel compound PTIQ protects the nigral dopaminergic neurones in an animal model of Parkinson's disease induced by MPTP. | British journal of pharmacology 20120401 |
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