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57663-82-8 molecular structure
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2-propylpyridine-4-carboxylic acid

ChemBase ID: 309439
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(c1cc(ncc1)CCC)O
Canonical SMILES:
CCCc1cc(ccn1)C(=O)O
InChI:
InChI=1S/C9H11NO2/c1-2-3-8-6-7(9(11)12)4-5-10-8/h4-6H,2-3H2,1H3,(H,11,12)
InChIKey:
RNLPLVSFHJFQAS-UHFFFAOYSA-N

Cite this record

CBID:309439 http://www.chembase.cn/molecule-309439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propylpyridine-4-carboxylic acid
IUPAC Traditional name
2-propylpyridine-4-carboxylic acid
Synonyms
2-propylisonicotinic acid
CAS Number
57663-82-8
MDL Number
MFCD07787612

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2011238  LogD (pH = 7.4) -1.6496993 
Log P 1.196974  Molar Refractivity 44.9767 cm3
Polarizability 17.213308 Å3 Polar Surface Area 50.19 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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