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889940-05-0 molecular structure
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4-(pyrrolidin-1-yl)pentanoic acid

ChemBase ID: 18866
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
N1(C(CCC(=O)O)C)CCCC1
Canonical SMILES:
CC(N1CCCC1)CCC(=O)O
InChI:
InChI=1S/C9H17NO2/c1-8(4-5-9(11)12)10-6-2-3-7-10/h8H,2-7H2,1H3,(H,11,12)
InChIKey:
OBVUMCJLQKMUKG-UHFFFAOYSA-N

Cite this record

CBID:18866 http://www.chembase.cn/molecule-18866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyrrolidin-1-yl)pentanoic acid
IUPAC Traditional name
4-(pyrrolidin-1-yl)pentanoic acid
Synonyms
4-(1-pyrrolidinyl)pentanoic acid
4-Pyrrolidin-1-yl-pentanoic acid
CAS Number
889940-05-0
MDL Number
MFCD08445807
PubChem SID
160982173
PubChem CID
18524006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18524006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.442206  H Acceptors
H Donor LogD (pH = 5.5) -1.7442572 
LogD (pH = 7.4) -1.7149904  Log P -1.7153543 
Molar Refractivity 47.4869 cm3 Polarizability 18.621471 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT 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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