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220247-50-7 molecular structure
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methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

ChemBase ID: 806714
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CCNC2)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc2c(c1)CNCC2
InChI:
InChI=1S/C11H13NO2/c1-14-11(13)9-3-2-8-4-5-12-7-10(8)6-9/h2-3,6,12H,4-5,7H2,1H3
InChIKey:
BTRHEGJEBOGNAU-UHFFFAOYSA-N

Cite this record

CBID:806714 http://www.chembase.cn/molecule-806714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
IUPAC Traditional name
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
Synonyms
METHYL 1,2,3,4-TETRAHYDROISOQUINOLINE-7-CARBOXYLATE
CAS Number
220247-50-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24577 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24577 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4879807  LogD (pH = 7.4) -0.058212016 
Log P 1.5749601  Molar Refractivity 54.6409 cm3
Polarizability 20.984241 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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