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MFCD13563031 molecular structure
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2-methyl-2-(pyridin-3-yl)propanoic acid

ChemBase ID: 50485
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(C(=O)O)(c1cnccc1)(C)C
Canonical SMILES:
OC(=O)C(c1cccnc1)(C)C
InChI:
InChI=1S/C9H11NO2/c1-9(2,8(11)12)7-4-3-5-10-6-7/h3-6H,1-2H3,(H,11,12)
InChIKey:
KKTMNUCQFGXDNQ-UHFFFAOYSA-N

Cite this record

CBID:50485 http://www.chembase.cn/molecule-50485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-(pyridin-3-yl)propanoic acid
IUPAC Traditional name
2-methyl-2-(pyridin-3-yl)propanoic acid
Synonyms
2-Methyl-2-(3-pyridinyl)propanoic acid
MDL Number
MFCD13563031
PubChem SID
162055248
PubChem CID
15406934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054000 external link Add to cart Please log in.
Data Source Data ID
PubChem 15406934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8025885  H Acceptors
H Donor LogD (pH = 5.5) 0.019352546 
LogD (pH = 7.4) -1.5908898  Log P 0.58776325 
Molar Refractivity 44.2842 cm3 Polarizability 17.309927 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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