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26165-63-9 molecular structure
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2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid

ChemBase ID: 12721
Molecular Formular: C14H15NO2
Molecular Mass: 229.2744
Monoisotopic Mass: 229.11027873
SMILES and InChIs

SMILES:
c1cc(n(c1C)c1ccc(cc1)CC(=O)O)C
Canonical SMILES:
OC(=O)Cc1ccc(cc1)n1c(C)ccc1C
InChI:
InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKey:
OJKIUURDWZWFAM-UHFFFAOYSA-N

Cite this record

CBID:12721 http://www.chembase.cn/molecule-12721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid
IUPAC Traditional name
[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
Synonyms
2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid
[4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-acetic acid
CAS Number
26165-63-9
MDL Number
MFCD01874280
PubChem SID
160976028
PubChem CID
767161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 767161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8966384  H Acceptors
H Donor LogD (pH = 5.5) 1.5220513 
LogD (pH = 7.4) -0.25509033  Log P 2.2217 
Molar Refractivity 77.4174 cm3 Polarizability 26.028399 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106 - 108°C expand Show data source
Hydrophobicity(logP)
3.563 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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