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MFCD09812303 molecular structure
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2-(2-methylpropoxy)pyridine-3-carboxylic acid

ChemBase ID: 270233
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
c1(c(nccc1)OCC(C)C)C(=O)O
Canonical SMILES:
CC(COc1ncccc1C(=O)O)C
InChI:
InChI=1S/C10H13NO3/c1-7(2)6-14-9-8(10(12)13)4-3-5-11-9/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKey:
IYUQLJBOKGMHHS-UHFFFAOYSA-N

Cite this record

CBID:270233 http://www.chembase.cn/molecule-270233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylpropoxy)pyridine-3-carboxylic acid
IUPAC Traditional name
2-(2-methylpropoxy)pyridine-3-carboxylic acid
Synonyms
2-(2-methylpropoxy)pyridine-3-carboxylic acid
MDL Number
MFCD09812303
PubChem SID
164326143
PubChem CID
23511568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69011 external link Add to cart Please log in.
Data Source Data ID
PubChem 23511568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4351683  H Acceptors
H Donor LogD (pH = 5.5) 0.9930543 
LogD (pH = 7.4) -0.7679464  Log P 2.0942457 
Molar Refractivity 51.6782 cm3 Polarizability 19.834568 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
84 - 86°C expand Show data source
Hydrophobicity(logP)
2.61 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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