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210963-95-4 molecular structure
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6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid

ChemBase ID: 42195
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
c1(ncc(C(=O)O)cc1)N1CCCC1
Canonical SMILES:
OC(=O)c1ccc(nc1)N1CCCC1
InChI:
InChI=1S/C10H12N2O2/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKey:
LURIZRKTAXJRKU-UHFFFAOYSA-N

Cite this record

CBID:42195 http://www.chembase.cn/molecule-42195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
IUPAC Traditional name
6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
Synonyms
6-(1-Pyrrolidinyl)nicotinic acid
6-(pyrrolidin-1-yl)nicotinic acid
CAS Number
210963-95-4
MDL Number
MFCD03791234
PubChem SID
162046958
PubChem CID
738055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 738055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9780576  H Acceptors
H Donor LogD (pH = 5.5) -0.19445522 
LogD (pH = 7.4) -1.1490139  Log P -0.14039426 
Molar Refractivity 53.4404 cm3 Polarizability 19.557268 Å3
Polar Surface Area 53.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
259 - 261 °C expand Show data source
259-261°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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