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306936-62-9 molecular structure
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1-methyl-5-sulfamoyl-1H-pyrrole-2-carboxylic acid

ChemBase ID: 86405
Molecular Formular: C6H8N2O4S
Molecular Mass: 204.20372
Monoisotopic Mass: 204.02047775
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(n1C)C(=O)O)N
Canonical SMILES:
OC(=O)c1ccc(n1C)S(=O)(=O)N
InChI:
InChI=1S/C6H8N2O4S/c1-8-4(6(9)10)2-3-5(8)13(7,11)12/h2-3H,1H3,(H,9,10)(H2,7,11,12)
InChIKey:
HIUOQXPHVZAOBG-UHFFFAOYSA-N

Cite this record

CBID:86405 http://www.chembase.cn/molecule-86405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-sulfamoyl-1H-pyrrole-2-carboxylic acid
IUPAC Traditional name
1-methyl-5-sulfamoylpyrrole-2-carboxylic acid
Synonyms
5-(Aminosulphonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
1-Methyl-5-sulphamoyl-1H-pyrrole-2-carboxylic acid
5-(aminosulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CAS Number
306936-62-9
MDL Number
MFCD02677728
PubChem SID
162073521
PubChem CID
2743018

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2743018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3354347  H Acceptors
H Donor LogD (pH = 5.5) -2.5994651 
LogD (pH = 7.4) -3.8686833  Log P -0.4502882 
Molar Refractivity 44.2584 cm3 Polarizability 17.635939 Å3
Polar Surface Area 102.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
208-210°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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