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57060-88-5 molecular structure
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methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

ChemBase ID: 813374
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
c1cc2c(cc1)C[C@H](NC2)C(=O)OC
Canonical SMILES:
COC(=O)[C@H]1NCc2c(C1)cccc2
InChI:
InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3/t10-/m0/s1
InChIKey:
YTNGWXICCHJHKA-JTQLQIEISA-N

Cite this record

CBID:813374 http://www.chembase.cn/molecule-813374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
IUPAC Traditional name
methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Synonyms
(S)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID METHYL ESTER
CAS Number
57060-88-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34831 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34831 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) 1.0902944  LogD (pH = 7.4) 1.4014751 
Log P 1.4073168  Molar Refractivity 53.2146 cm3
Polarizability 21.090403 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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