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147194-40-9 molecular structure
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4-[(2-hydroxyethyl)amino]-1,2,5-oxadiazole-3-carboxylic acid

ChemBase ID: 12612
Molecular Formular: C5H7N3O4
Molecular Mass: 173.12678
Monoisotopic Mass: 173.04365572
SMILES and InChIs

SMILES:
c1(c(non1)C(=O)O)NCCO
Canonical SMILES:
OCCNc1nonc1C(=O)O
InChI:
InChI=1S/C5H7N3O4/c9-2-1-6-4-3(5(10)11)7-12-8-4/h9H,1-2H2,(H,6,8)(H,10,11)
InChIKey:
JCWMVCTUTXHXFH-UHFFFAOYSA-N

Cite this record

CBID:12612 http://www.chembase.cn/molecule-12612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-hydroxyethyl)amino]-1,2,5-oxadiazole-3-carboxylic acid
IUPAC Traditional name
4-[(2-hydroxyethyl)amino]-1,2,5-oxadiazole-3-carboxylic acid
Synonyms
4-(2-Hydroxy-ethylamino)-furazan-3-carboxylic acid
CAS Number
147194-40-9
MDL Number
MFCD00984735
PubChem SID
160975919
PubChem CID
567013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010010 external link Add to cart Please log in.
Data Source Data ID
PubChem 567013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.00955  H Acceptors
H Donor LogD (pH = 5.5) -1.8676578 
LogD (pH = 7.4) -3.5209095  Log P -0.36734203 
Molar Refractivity 40.1124 cm3 Polarizability 13.602201 Å3
Polar Surface Area 108.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

INTERNET

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