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250161-45-6 molecular structure
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4-(1,3-oxazol-5-yl)benzoic acid

ChemBase ID: 80636
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
n1coc(c1)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1cnco1
InChI:
InChI=1S/C10H7NO3/c12-10(13)8-3-1-7(2-4-8)9-5-11-6-14-9/h1-6H,(H,12,13)
InChIKey:
MCPBXFWYUHYSIZ-UHFFFAOYSA-N

Cite this record

CBID:80636 http://www.chembase.cn/molecule-80636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-oxazol-5-yl)benzoic acid
IUPAC Traditional name
4-(1,3-oxazol-5-yl)benzoic acid
Synonyms
4-(1,3-Oxazol-5-yl)benzoic acid
CAS Number
250161-45-6
MDL Number
MFCD02682033
PubChem SID
162067756
PubChem CID
2776414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.848538  H Acceptors
H Donor LogD (pH = 5.5) -0.5156947 
LogD (pH = 7.4) -2.0996246  Log P 1.1399466 
Molar Refractivity 49.0373 cm3 Polarizability 19.588728 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
301-302°C expand Show data source
312 - 314°C expand Show data source
Hydrophobicity(logP)
1.744 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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