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681448-82-8 molecular structure
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methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride

ChemBase ID: 64598
Molecular Formular: C11H14ClNO2
Molecular Mass: 227.68736
Monoisotopic Mass: 227.07130637
SMILES and InChIs

SMILES:
C1(c2c(CNC1)cccc2)C(=O)OC.Cl
Canonical SMILES:
COC(=O)C1CNCc2c1cccc2.Cl
InChI:
InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10;/h2-5,10,12H,6-7H2,1H3;1H
InChIKey:
CKUUSORWZQEPCN-UHFFFAOYSA-N

Cite this record

CBID:64598 http://www.chembase.cn/molecule-64598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride
IUPAC Traditional name
methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride
Synonyms
Methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride
CAS Number
681448-82-8
MDL Number
MFCD09025764
PubChem SID
162030337
PubChem CID
44118262

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 44118262 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5262256  LogD (pH = 7.4) 0.19875726 
Log P 1.0960292  Molar Refractivity 53.4706 cm3
Polarizability 21.088614 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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