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4747-98-2 molecular structure
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(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 175672
Molecular Formular: C20H25NO4
Molecular Mass: 343.4168
Monoisotopic Mass: 343.17835829
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)[C@@H](NCC2)Cc1cc(c(cc1)OC)OC)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C[C@@H]1NCCc2c1cc(OC)c(c2)OC
InChI:
InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m0/s1
InChIKey:
YXWQTVWJNHKSCC-INIZCTEOSA-N

Cite this record

CBID:175672 http://www.chembase.cn/molecule-175672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Synonyms
(-)-N-Norlaudanosine
(-)-Norlaudanosine
(-)-Tetrahydropapaverine
(S)-(-)-Tetrahydropapaverine
(S)-Norlaudanosine
L-(-)-Tetrahydropapaverine
S-(-)-N-Norlaudanosine
Tetrahydropapaverine
(S)-Nor Laudanosine
(1S)-1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
2-Demethyllaudanosine
(-)-1,2,3,4-Tetrahydropapaverine
CAS Number
4747-98-2
PubChem SID
164231582
PubChem CID
639354

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N710050 external link Add to cart
PubChem 639354 external link
Data Source Data ID Price
TRC
N710050 external link Add to cart Please log in.
Data Source Data ID
PubChem 639354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.11081835  LogD (pH = 7.4) 1.1754836 
Log P 3.0136995  Molar Refractivity 97.5062 cm3
Polarizability 37.99663 Å3 Polar Surface Area 48.95 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 - N710050 external link
Used in the enantioselective synthesis of (+)-(S)-Laudanosine (L178525) and (-)-(S)-Xylopinine.

REFERENCES

REFERENCES

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  • • Schmutz, J., et al.: Helv. Chim. Acta, 42, 335 (1959)
  • • Stenlake, J.B., et al.: Eur. J. Med. Chem., 27, 463(1959)
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PATENTS

PATENTS

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INTERNET

INTERNET

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