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387350-41-6 molecular structure
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6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxylic acid

ChemBase ID: 10165
Molecular Formular: C12H16N2O2
Molecular Mass: 220.26764
Monoisotopic Mass: 220.12117776
SMILES and InChIs

SMILES:
C1CN(CC1)CCc1ncc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(nc1)CCN1CCCC1
InChI:
InChI=1S/C12H16N2O2/c15-12(16)10-3-4-11(13-9-10)5-8-14-6-1-2-7-14/h3-4,9H,1-2,5-8H2,(H,15,16)
InChIKey:
JNYWIOXOYFVKQG-UHFFFAOYSA-N

Cite this record

CBID:10165 http://www.chembase.cn/molecule-10165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxylic acid
IUPAC Traditional name
6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxylic acid
Synonyms
6-(2-Pyrrolidin-1-ylethyl)nicotinic acid
2-[2-(Pyrrolidin-1-yl)ethyl]pyridine-5-carboxylic acid
6-[2-(Pyrrolidin-1-yl)ethyl]pyridine-3-carboxylic acid
CAS Number
387350-41-6
MDL Number
MFCD01319352
PubChem SID
160973472
PubChem CID
2737255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4468216  H Acceptors
H Donor LogD (pH = 5.5) -1.6590867 
LogD (pH = 7.4) -1.6580852  Log P -1.6537708 
Molar Refractivity 61.4182 cm3 Polarizability 23.530235 Å3
Polar Surface Area 53.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
198-205°C(dec) expand Show data source
198-205(dec.)°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon 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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