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64951-09-3 molecular structure
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7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid

ChemBase ID: 10182
Molecular Formular: C10H6N2O2S
Molecular Mass: 218.23184
Monoisotopic Mass: 218.01499844
SMILES and InChIs

SMILES:
c12n(cc(n1)C(=O)O)c1c(s2)cccc1
Canonical SMILES:
OC(=O)c1cn2c(n1)sc1c2cccc1
InChI:
InChI=1S/C10H6N2O2S/c13-9(14)6-5-12-7-3-1-2-4-8(7)15-10(12)11-6/h1-5H,(H,13,14)
InChIKey:
RPTIDKXUZBSTRL-UHFFFAOYSA-N

Cite this record

CBID:10182 http://www.chembase.cn/molecule-10182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid
IUPAC Traditional name
7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid
Synonyms
Imidazo[2,1-b]benzothiazole-2-carboxylic acid
Imidazo[2,1-b]benzothiazole-2-carboxylic acid hydrate
CAS Number
64951-09-3
MDL Number
MFCD00203011
PubChem SID
160973489
PubChem CID
326107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 326107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3145683  H Acceptors
H Donor LogD (pH = 5.5) -0.39357316 
LogD (pH = 7.4) -1.6468174  Log P 1.6511112 
Molar Refractivity 66.5084 cm3 Polarizability 21.834934 Å3
Polar Surface Area 54.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
266-268°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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