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70901-15-4 molecular structure
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2-(1H-pyrrol-1-yl)pentanoic acid

ChemBase ID: 57582
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
n1(cccc1)C(CCC)C(=O)O
Canonical SMILES:
CCCC(n1cccc1)C(=O)O
InChI:
InChI=1S/C9H13NO2/c1-2-5-8(9(11)12)10-6-3-4-7-10/h3-4,6-8H,2,5H2,1H3,(H,11,12)
InChIKey:
BZLPDTIGSUYXES-UHFFFAOYSA-N

Cite this record

CBID:57582 http://www.chembase.cn/molecule-57582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-pyrrol-1-yl)pentanoic acid
IUPAC Traditional name
2-(pyrrol-1-yl)pentanoic acid
Synonyms
2-(1H-Pyrrol-1-yl)pentanoic acid
CAS Number
70901-15-4
MDL Number
MFCD12096890
PubChem SID
162062345
PubChem CID
11412593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11412593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.56464  H Acceptors
H Donor LogD (pH = 5.5) 1.3087059 
LogD (pH = 7.4) -0.46535397  Log P 2.2906446 
Molar Refractivity 45.417 cm3 Polarizability 17.759142 Å3
Polar Surface Area 42.23 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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