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105400-81-5 molecular structure
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2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

ChemBase ID: 45087
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
C1(CC(=O)O)c2c(CCN1)cccc2
Canonical SMILES:
OC(=O)CC1NCCc2c1cccc2
InChI:
InChI=1S/C11H13NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2,(H,13,14)
InChIKey:
BUAVPRGEIAVFBF-UHFFFAOYSA-N

Cite this record

CBID:45087 http://www.chembase.cn/molecule-45087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
IUPAC Traditional name
1,2,3,4-tetrahydroisoquinolin-1-ylacetic acid
Synonyms
2-(1,2,3,4-Tetrahydro-1-isoquinolinyl)acetic acid
1,2,3,4-tetrahydro-1-isoquinolinylacetic acid
(1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid
CAS Number
105400-81-5
MDL Number
MFCD00215024
PubChem SID
162049850
PubChem CID
2733683

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7456224  H Acceptors
H Donor LogD (pH = 5.5) -1.1304399 
LogD (pH = 7.4) -1.1283654  Log P -1.1259725 
Molar Refractivity 53.0698 cm3 Polarizability 20.76055 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
244 °C expand Show data source
244°C expand Show data source
248 - 251°C expand Show data source
Hydrophobicity(logP)
-0.92 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
95% expand Show data source
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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