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54329-54-3 molecular structure
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2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

ChemBase ID: 25276
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
N1(C(Cc2c(C1)cccc2)C(=O)O)C
Canonical SMILES:
CN1Cc2ccccc2CC1C(=O)O
InChI:
InChI=1S/C11H13NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKey:
SKFOSDNQLGCEHM-UHFFFAOYSA-N

Cite this record

CBID:25276 http://www.chembase.cn/molecule-25276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC Traditional name
2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Synonyms
2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
2-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
CAS Number
54329-54-3
MDL Number
MFCD05667936
PubChem SID
160988583
PubChem CID
3157491

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6592296  H Acceptors
H Donor LogD (pH = 5.5) -1.083449 
LogD (pH = 7.4) -1.0890348  Log P -1.0835121 
Molar Refractivity 53.7402 cm3 Polarizability 20.836498 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
98% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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