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1053656-29-3 molecular structure
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2-benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

ChemBase ID: 64636
Molecular Formular: C17H17NO2
Molecular Mass: 267.32238
Monoisotopic Mass: 267.12592879
SMILES and InChIs

SMILES:
c12c(C(=O)O)cccc2CCN(C1)Cc1ccccc1
Canonical SMILES:
OC(=O)c1cccc2c1CN(CC2)Cc1ccccc1
InChI:
InChI=1S/C17H17NO2/c19-17(20)15-8-4-7-14-9-10-18(12-16(14)15)11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20)
InChIKey:
GUQLZRGVJWNFOR-UHFFFAOYSA-N

Cite this record

CBID:64636 http://www.chembase.cn/molecule-64636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
IUPAC Traditional name
2-benzyl-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
Synonyms
2-Benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CAS Number
1053656-29-3
MDL Number
MFCD09999260
PubChem SID
162030375
PubChem CID
37818977

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 37818977 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6941469  H Acceptors
H Donor LogD (pH = 5.5) 0.61518246 
LogD (pH = 7.4) 0.5306619  Log P 0.61615455 
Molar Refractivity 79.7791 cm3 Polarizability 30.33068 Å3
Polar Surface Area 40.54 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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