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1187830-67-6 molecular structure
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methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride

ChemBase ID: 64935
Molecular Formular: C12H13ClF3NO2
Molecular Mass: 295.6853296
Monoisotopic Mass: 295.058691
SMILES and InChIs

SMILES:
c1c(cc(c2c1CNCC2)C(=O)OC)C(F)(F)F.Cl
Canonical SMILES:
COC(=O)c1cc(cc2c1CCNC2)C(F)(F)F.Cl
InChI:
InChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10-5-8(12(13,14)15)4-7-6-16-3-2-9(7)10;/h4-5,16H,2-3,6H2,1H3;1H
InChIKey:
LOGVLHWPTAGSOO-UHFFFAOYSA-N

Cite this record

CBID:64935 http://www.chembase.cn/molecule-64935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride
IUPAC Traditional name
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride
Synonyms
Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroiso-quinoline-5-carboxylate hydrochloride
Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride
CAS Number
1187830-67-6
MDL Number
MFCD11973834
PubChem SID
162030674
PubChem CID
56777020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56777020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5451627  LogD (pH = 7.4) 0.981162 
Log P 2.4528086  Molar Refractivity 60.6146 cm3
Polarizability 22.173471 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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