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MFCD08445225 molecular structure
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1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

ChemBase ID: 280033
Molecular Formular: C15H17NO2
Molecular Mass: 243.30098
Monoisotopic Mass: 243.12592879
SMILES and InChIs

SMILES:
c1(c(n(c(c1)C)c1cc(c(cc1)C)C)C)C(=O)O
Canonical SMILES:
OC(=O)c1cc(n(c1C)c1ccc(c(c1)C)C)C
InChI:
InChI=1S/C15H17NO2/c1-9-5-6-13(7-10(9)2)16-11(3)8-14(12(16)4)15(17)18/h5-8H,1-4H3,(H,17,18)
InChIKey:
FBBCNUFBMYCECG-UHFFFAOYSA-N

Cite this record

CBID:280033 http://www.chembase.cn/molecule-280033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
1-(3,4-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
Synonyms
1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
MDL Number
MFCD08445225
PubChem SID
180665564
PubChem CID
16228633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87070 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3852403  H Acceptors
H Donor LogD (pH = 5.5) 0.93465215 
LogD (pH = 7.4) -0.47449034  Log P 3.0411 
Molar Refractivity 83.4484 cm3 Polarizability 27.694351 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.855 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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