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861965-63-1 molecular structure
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oxalic acid; thiophen-3-amine

ChemBase ID: 69307
Molecular Formular: C6H7NO4S
Molecular Mass: 189.18908
Monoisotopic Mass: 189.00957871
SMILES and InChIs

SMILES:
c1c(ccs1)N.C(=O)(C(=O)O)O
Canonical SMILES:
OC(=O)C(=O)O.Nc1cscc1
InChI:
InChI=1S/C4H5NS.C2H2O4/c5-4-1-2-6-3-4;3-1(4)2(5)6/h1-3H,5H2;(H,3,4)(H,5,6)
InChIKey:
XBLAYFVCUPTTOI-UHFFFAOYSA-N

Cite this record

CBID:69307 http://www.chembase.cn/molecule-69307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxalic acid; thiophen-3-amine
IUPAC Traditional name
oxalic acid; thiophen-3-amine
Synonyms
Thiophen-3-amine oxalate
CAS Number
861965-63-1
MDL Number
MFCD11111630
PubChem SID
162035034
PubChem CID
22047570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22047570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3639908  H Acceptors
H Donor LogD (pH = 5.5) -5.101814 
LogD (pH = 7.4) -6.8848467  Log P -0.26375157 
Molar Refractivity 14.4386 cm3 Polarizability 5.8697963 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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