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54903-16-1 molecular structure
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2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid

ChemBase ID: 45081
Molecular Formular: C8H5NO4
Molecular Mass: 179.1296
Monoisotopic Mass: 179.02185765
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c(o1)cc(C(=O)O)cc2
Canonical SMILES:
OC(=O)c1ccc2c(c1)oc(=O)[nH]2
InChI:
InChI=1S/C8H5NO4/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)
InChIKey:
BZRKWTCIDCRBMY-UHFFFAOYSA-N

Cite this record

CBID:45081 http://www.chembase.cn/molecule-45081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
IUPAC Traditional name
2-oxo-3H-1,3-benzoxazole-6-carboxylic acid
Synonyms
2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
CAS Number
54903-16-1
MDL Number
MFCD11179328
PubChem SID
162049844
PubChem CID
391472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 391472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.882737  H Acceptors
H Donor LogD (pH = 5.5) -0.63315964 
LogD (pH = 7.4) -2.2357595  Log P 0.98920953 
Molar Refractivity 43.5204 cm3 Polarizability 15.776724 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 340 °C expand Show data source
>340°C expand Show data source
307 - 309°C expand Show data source
Hydrophobicity(logP)
0.901 expand Show data source
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
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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