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52034-38-5 molecular structure
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4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

ChemBase ID: 42622
Molecular Formular: C14H13NO3
Molecular Mass: 243.25792
Monoisotopic Mass: 243.08954328
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1ccc(C(=O)O)cc1
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccc(cc1)C(=O)O)C
InChI:
InChI=1S/C14H13NO3/c1-9-7-12(8-16)10(2)15(9)13-5-3-11(4-6-13)14(17)18/h3-8H,1-2H3,(H,17,18)
InChIKey:
GPYVXQQXXCPCGK-UHFFFAOYSA-N

Cite this record

CBID:42622 http://www.chembase.cn/molecule-42622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
IUPAC Traditional name
4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
Synonyms
4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylic acid
4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylic acid
CAS Number
52034-38-5
MDL Number
MFCD00022463
PubChem SID
162047385
PubChem CID
315895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 315895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6828985  H Acceptors
H Donor LogD (pH = 5.5) 0.9041006 
LogD (pH = 7.4) -0.8909323  Log P 1.7822 
Molar Refractivity 79.95 cm3 Polarizability 26.057087 Å3
Polar Surface Area 59.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
259 - 261 °C expand Show data source
259-261°C 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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