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51773-23-0 molecular structure
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(1S)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde

ChemBase ID: 169426
Molecular Formular: C18H23NO2
Molecular Mass: 285.38072
Monoisotopic Mass: 285.17287898
SMILES and InChIs

SMILES:
C1CCC2=C(C1)[C@@H](N(CC2)C=O)Cc1ccc(cc1)OC
Canonical SMILES:
O=CN1CCC2=C([C@@H]1Cc1ccc(cc1)OC)CCCC2
InChI:
InChI=1S/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3/t18-/m0/s1
InChIKey:
XSOPBBOEINVWML-SFHVURJKSA-N

Cite this record

CBID:169426 http://www.chembase.cn/molecule-169426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde
IUPAC Traditional name
(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
Synonyms
(S)-3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]-2(1H)-isoquinolinecarboxaldehyde
(+)-3,4,5,6,7,8-hexahydro-1-(p-methoxybenzyl)-2(1H)-Isoquinolinecarboxaldehyde
N-Formyl Octabase
CAS Number
51773-23-0
PubChem SID
162263558
PubChem CID
13919022

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F700890 external link Add to cart
PubChem 13919022 external link
Data Source Data ID Price
TRC
F700890 external link Add to cart Please log in.
Data Source Data ID
PubChem 13919022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8400786  LogD (pH = 7.4) 2.8400812 
Log P 2.8400812  Molar Refractivity 84.3382 cm3
Polarizability 32.613953 Å3 Polar Surface Area 29.54 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 - F700890 external link
N-Formyl Octabase is used in the synthertic preparation of morphinans and isoquinoline alkaloids.

REFERENCES

REFERENCES

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  • • Kitamura, M. et al.: Tetrahed. Lett., 28, 4829 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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