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56881-31-3 molecular structure
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7-aminothieno[2,3-b]pyrazine-6-carboxylic acid

ChemBase ID: 74696
Molecular Formular: C7H5N3O2S
Molecular Mass: 195.1985
Monoisotopic Mass: 195.01024742
SMILES and InChIs

SMILES:
s1c2nccnc2c(c1C(=O)O)N
Canonical SMILES:
OC(=O)c1sc2c(c1N)nccn2
InChI:
InChI=1S/C7H5N3O2S/c8-3-4-6(10-2-1-9-4)13-5(3)7(11)12/h1-2H,8H2,(H,11,12)
InChIKey:
UJUCBOIXAMPUQL-UHFFFAOYSA-N

Cite this record

CBID:74696 http://www.chembase.cn/molecule-74696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-aminothieno[2,3-b]pyrazine-6-carboxylic acid
IUPAC Traditional name
7-aminothieno[2,3-b]pyrazine-6-carboxylic acid
Synonyms
7-Aminothieno[2,3-b]pyrazine-6-carboxylic acid
CAS Number
56881-31-3
MDL Number
MFCD08271964
PubChem SID
162039615
PubChem CID
12225712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12225712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.026524  H Acceptors
H Donor LogD (pH = 5.5) -0.70569944 
LogD (pH = 7.4) -2.365325  Log P 0.7783345 
Molar Refractivity 46.4056 cm3 Polarizability 17.641434 Å3
Polar Surface Area 89.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
250°C expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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