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3122-95-0 molecular structure
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5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-methoxyphenol

ChemBase ID: 172242
Molecular Formular: C20H25NO4
Molecular Mass: 343.4168
Monoisotopic Mass: 343.17835829
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)[C@@H](N(CC2)C)Cc1cc(c(cc1)OC)O)OC)OC
Canonical SMILES:
COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC
InChI:
InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1
InChIKey:
MPYHGNAJOKCMAQ-INIZCTEOSA-N

Cite this record

CBID:172242 http://www.chembase.cn/molecule-172242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-methoxyphenol
IUPAC Traditional name
5-{[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2-methoxyphenol
Synonyms
2-Methoxy-5-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-phenol
1αH-Laudanidine
(+)-Laudanidine
L-(+)-Laudanidine
(S)-Laudanine
CAS Number
3122-95-0
PubChem SID
164228152
PubChem CID
821396

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC L178500 external link Add to cart
PubChem 821396 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 821396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.018453  H Acceptors
H Donor LogD (pH = 5.5) 0.544392 
LogD (pH = 7.4) 2.3156016  Log P 3.1337082 
Molar Refractivity 98.3186 cm3 Polarizability 37.92474 Å3
Polar Surface Area 51.16 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 - L178500 external link
An alkaloid from Xylopia championii as antioxidant and antifungal agent.

REFERENCES

REFERENCES

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  • • Sonnet, P., et al.: J. Pharm. Sci., 60, 1254 (1971)
  • • Stevigny, C., et al.: Curr. Med. Chem., 5, 173 (1971)
  • • Costa, E., et al.: J. Nat. Prod., 69, 292 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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