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1257849-68-5 molecular structure
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2-iodo-1,3-oxazole-4-carboxylic acid

ChemBase ID: 294882
Molecular Formular: C4H2INO3
Molecular Mass: 238.96805
Monoisotopic Mass: 238.90794093
SMILES and InChIs

SMILES:
O=C(c1coc(I)n1)O
Canonical SMILES:
OC(=O)c1coc(n1)I
InChI:
InChI=1S/C4H2INO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKey:
IQPHCGBZIJBDTF-UHFFFAOYSA-N

Cite this record

CBID:294882 http://www.chembase.cn/molecule-294882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
2-iodo-1,3-oxazole-4-carboxylic acid
Synonyms
2-Iodooxazole-4-carboxylic acid
CAS Number
1257849-68-5
MDL Number
MFCD18205876
PubChem SID
180680413
PubChem CID
70287510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD173599 Please log in.
Data Source Data ID
PubChem 70287510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9131322  H Acceptors
H Donor LogD (pH = 5.5) -0.5831454 
LogD (pH = 7.4) -2.1968622  Log P 1.009895 
Molar Refractivity 35.882 cm3 Polarizability 14.636006 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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