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944906-74-5 molecular structure
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4-bromo-1,3-oxazole-2-carboxylic acid

ChemBase ID: 802095
Molecular Formular: C4H2BrNO3
Molecular Mass: 191.96758
Monoisotopic Mass: 190.92180493
SMILES and InChIs

SMILES:
o1c(nc(c1)Br)C(=O)O
Canonical SMILES:
OC(=O)c1nc(co1)Br
InChI:
InChI=1S/C4H2BrNO3/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)
InChIKey:
RLDKHSPSCDLNRZ-UHFFFAOYSA-N

Cite this record

CBID:802095 http://www.chembase.cn/molecule-802095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1,3-oxazole-2-carboxylic acid
IUPAC Traditional name
4-bromo-1,3-oxazole-2-carboxylic acid
Synonyms
4-BROMO-1,3-OXAZOLE-2-CARBOXYLIC ACID
CAS Number
944906-74-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18479 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18479 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.682543  H Acceptors
H Donor LogD (pH = 5.5) -1.8165494 
LogD (pH = 7.4) -2.5776422  Log P 0.9245396 
Molar Refractivity 31.9658 cm3 Polarizability 12.125765 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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