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21411-21-2 molecular structure
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7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

ChemBase ID: 165690
Molecular Formular: C19H22INO4
Molecular Mass: 455.28675
Monoisotopic Mass: 455.05935619
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)C(=[N+](CC2)C)Cc1cc(c(cc1)OC)O)OC)O.[I-]
Canonical SMILES:
COc1ccc(cc1O)CC1=[N+](C)CCc2c1cc(O)c(c2)OC.[I-]
InChI:
InChI=1S/C19H21NO4.HI/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12;/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22);1H
InChIKey:
UKZNQWRHVOGFFY-UHFFFAOYSA-N

Cite this record

CBID:165690 http://www.chembase.cn/molecule-165690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
IUPAC Traditional name
1,2-dehydroreticuline iodide
Synonyms
3,4-Dihydro-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methylisoquinolinium Iodide
1,2-Dehydroreticuline Iodide
3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolinium Iodide
1,2-Dehydro Reticuline Iodide
CAS Number
21411-21-2
PubChem SID
162259823
PubChem CID
71315340

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D230065 external link Add to cart
PubChem 71315340 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71315340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.4563265  H Acceptors
H Donor LogD (pH = 5.5) -0.791093 
LogD (pH = 7.4) -0.46167868  Log P -0.79748017 
Molar Refractivity 104.4459 cm3 Polarizability 35.561638 Å3
Polar Surface Area 61.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230065 external link
1,2-Dehydro Reticuline Iodide is a dehydro iminium salt derivative of Reticuline (R188500) and a precursor in the synthesis of Multifloramine.

REFERENCES

REFERENCES

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  • • He, X. et al.: J. Nat. Prod., 56, 973 (1993)
  • • Teitel, S. et al.: J. Heterocyc. Chem., 5, 825 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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