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851048-56-1 molecular structure
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4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid

ChemBase ID: 78595
Molecular Formular: C10H8N2O3
Molecular Mass: 204.18212
Monoisotopic Mass: 204.05349213
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)c1nc(no1)C)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1onc(n1)C
InChI:
InChI=1S/C10H8N2O3/c1-6-11-9(15-12-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey:
KXXLPIJOPGBFTA-UHFFFAOYSA-N

Cite this record

CBID:78595 http://www.chembase.cn/molecule-78595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
IUPAC Traditional name
4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
Synonyms
4-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CAS Number
851048-56-1
MDL Number
MFCD08741427
PubChem SID
162043358
PubChem CID
22110111

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6836572  H Acceptors
H Donor LogD (pH = 5.5) 0.11337164 
LogD (pH = 7.4) -1.4191233  Log P 1.9290822 
Molar Refractivity 63.6563 cm3 Polarizability 19.851107 Å3
Polar Surface Area 76.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
267 - 269 °C expand Show data source
267-269.5°C expand Show data source
269 - 271°C expand Show data source
Hydrophobicity(logP)
1.693 expand Show data source
Storage Warning
Harmful 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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