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5533-38-0 molecular structure
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1-methyl-1H-1,3-benzodiazole-2-sulfonic acid

ChemBase ID: 61377
Molecular Formular: C8H8N2O3S
Molecular Mass: 212.22572
Monoisotopic Mass: 212.02556313
SMILES and InChIs

SMILES:
c1(S(=O)(=O)O)nc2c(n1C)cccc2
Canonical SMILES:
Cn1c2ccccc2nc1S(=O)(=O)O
InChI:
InChI=1S/C8H8N2O3S/c1-10-7-5-3-2-4-6(7)9-8(10)14(11,12)13/h2-5H,1H3,(H,11,12,13)
InChIKey:
IPGCDDVLUYNFOU-UHFFFAOYSA-N

Cite this record

CBID:61377 http://www.chembase.cn/molecule-61377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,3-benzodiazole-2-sulfonic acid
IUPAC Traditional name
1-methyl-1,3-benzodiazole-2-sulfonic acid
Synonyms
1-Methyl-1H-benzoimidazole-2-sulfonic acid
1-Methyl-1H-benzimidazole-2-sulfonic acid
CAS Number
5533-38-0
MDL Number
MFCD00142670
PubChem SID
162027118
PubChem CID
2724788

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -5.0072393  H Acceptors
H Donor LogD (pH = 5.5) -1.0288088 
LogD (pH = 7.4) -1.0280714  Log P -1.2573309 
Molar Refractivity 49.961 cm3 Polarizability 21.031338 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
329 - 331°C expand Show data source
Partition Coefficient
0.942 expand Show data source
Hydrophobicity(logP)
-1.206 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
95+% expand Show data source
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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