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

ChemBase ID: 800337
Molecular Formular: C11H14ClNO2
Molecular Mass: 227.68736
Monoisotopic Mass: 227.07130637
SMILES and InChIs

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

Cite this record

CBID:800337 http://www.chembase.cn/molecule-800337.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 hydrochloride
IUPAC Traditional name
methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
Synonyms
(S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl ester hydrochloride
CAS Number
57060-88-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15800 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15800 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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