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20320-43-8 molecular structure
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2-(pyrrolidine-1-carbonyl)benzoic acid

ChemBase ID: 21779
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
C(=O)(c1c(C(=O)O)cccc1)N1CCCC1
Canonical SMILES:
O=C(c1ccccc1C(=O)O)N1CCCC1
InChI:
InChI=1S/C12H13NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKey:
QCEUWPGTKKABMR-UHFFFAOYSA-N

Cite this record

CBID:21779 http://www.chembase.cn/molecule-21779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrrolidine-1-carbonyl)benzoic acid
IUPAC Traditional name
2-(pyrrolidine-1-carbonyl)benzoic acid
Synonyms
2-(1-Pyrrolidinylcarbonyl)benzoic acid
2-(pyrrolidin-1-ylcarbonyl)benzoic acid
CAS Number
20320-43-8
MDL Number
MFCD01961578
PubChem SID
160985086
PubChem CID
300501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 300501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.656608  H Acceptors
H Donor LogD (pH = 5.5) -0.50614655 
LogD (pH = 7.4) -1.9878364  Log P 1.3346186 
Molar Refractivity 59.727 cm3 Polarizability 22.155502 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131 - 133°C expand Show data source
Hydrophobicity(logP)
1.249 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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