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34649-21-3 molecular structure
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4,5-dibromo-1H-pyrrole-2-carboxylic acid

ChemBase ID: 39876
Molecular Formular: C5H3Br2NO2
Molecular Mass: 268.89082
Monoisotopic Mass: 266.85305234
SMILES and InChIs

SMILES:
c1([nH]c(c(c1)Br)Br)C(=O)O
Canonical SMILES:
Brc1[nH]c(cc1Br)C(=O)O
InChI:
InChI=1S/C5H3Br2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
InChIKey:
ZUROCNHARMFRKA-UHFFFAOYSA-N

Cite this record

CBID:39876 http://www.chembase.cn/molecule-39876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dibromo-1H-pyrrole-2-carboxylic acid
IUPAC Traditional name
4,5-dibromo-1H-pyrrole-2-carboxylic acid
Synonyms
4,5-Dibromo-1H-pyrrole-2-carboxylic acid
CAS Number
34649-21-3
MDL Number
MFCD01348229
PubChem SID
161003183
PubChem CID
161830

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.583463  H Acceptors
H Donor LogD (pH = 5.5) -0.042717237 
LogD (pH = 7.4) -1.4797579  Log P 1.8685747 
Molar Refractivity 42.9781 cm3 Polarizability 16.73544 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 300 °C expand Show data source
>300°C expand Show data source
Hydrophobicity(logP)
2.419 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
>95% expand Show data source
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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