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436811-20-0 molecular structure
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2-(4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

ChemBase ID: 11380
Molecular Formular: C18H17NO3
Molecular Mass: 295.33248
Monoisotopic Mass: 295.12084341
SMILES and InChIs

SMILES:
N1(C(=O)c2ccc(cc2)C)C(Cc2c(C1)cccc2)C(=O)O
Canonical SMILES:
OC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(cc1)C
InChI:
InChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)17(20)19-11-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)
InChIKey:
KCVCTQYFLDSAOL-UHFFFAOYSA-N

Cite this record

CBID:11380 http://www.chembase.cn/molecule-11380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC Traditional name
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Synonyms
2-(4-Methyl-benzoyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
2-(4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CAS Number
436811-20-0
MDL Number
MFCD01943656
PubChem SID
160974687
PubChem CID
653458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 653458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8149397  H Acceptors
H Donor LogD (pH = 5.5) 1.5511849 
LogD (pH = 7.4) -0.016501106  Log P 3.2389607 
Molar Refractivity 83.7231 cm3 Polarizability 31.661226 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
3.02 expand Show data source
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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