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46389-19-9 molecular structure
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ethyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate

ChemBase ID: 280106
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
C1(c2c(CNC1)cccc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1CNCc2c1cccc2
InChI:
InChI=1S/C12H15NO2/c1-2-15-12(14)11-8-13-7-9-5-3-4-6-10(9)11/h3-6,11,13H,2,7-8H2,1H3
InChIKey:
QLBZGDODJLORLZ-UHFFFAOYSA-N

Cite this record

CBID:280106 http://www.chembase.cn/molecule-280106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate
IUPAC Traditional name
ethyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate
Synonyms
ethyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate
CAS Number
46389-19-9
MDL Number
MFCD09040698
PubChem SID
180665637
PubChem CID
13800780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87178 external link Add to cart Please log in.
Data Source Data ID
PubChem 13800780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1694113  LogD (pH = 7.4) 0.55557233 
Log P 1.4528371  Molar Refractivity 58.2192 cm3
Polarizability 22.930717 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.777 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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