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73476-30-9 molecular structure
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1,5-dimethyl-1H-pyrrole-2-carboxylic acid

ChemBase ID: 251822
Molecular Formular: C7H9NO2
Molecular Mass: 139.15186
Monoisotopic Mass: 139.06332853
SMILES and InChIs

SMILES:
c1(n(c(cc1)C)C)C(=O)O
Canonical SMILES:
Cn1c(ccc1C)C(=O)O
InChI:
InChI=1S/C7H9NO2/c1-5-3-4-6(7(9)10)8(5)2/h3-4H,1-2H3,(H,9,10)
InChIKey:
NDJXNNQYGYBVNQ-UHFFFAOYSA-N

Cite this record

CBID:251822 http://www.chembase.cn/molecule-251822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-1H-pyrrole-2-carboxylic acid
IUPAC Traditional name
1,5-dimethylpyrrole-2-carboxylic acid
Synonyms
1,5-dimethyl-1H-pyrrole-2-carboxylic acid
CAS Number
73476-30-9
MDL Number
MFCD01859979
PubChem SID
164307732
PubChem CID
7131914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7131914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4354515  H Acceptors
H Donor LogD (pH = 5.5) -0.9996849 
LogD (pH = 7.4) -2.339727  Log P 1.0539514 
Molar Refractivity 37.9969 cm3 Polarizability 13.919712 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
149 - 151°C expand Show data source
Hydrophobicity(logP)
1.625 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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