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54014-02-7 molecular structure
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(5-phenyl-1,3,4-oxadiazol-2-yl)methanol

ChemBase ID: 268349
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
n1c(oc(n1)CO)c1ccccc1
Canonical SMILES:
OCc1nnc(o1)c1ccccc1
InChI:
InChI=1S/C9H8N2O2/c12-6-8-10-11-9(13-8)7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKey:
PZJYBNBHJONRLK-UHFFFAOYSA-N

Cite this record

CBID:268349 http://www.chembase.cn/molecule-268349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
IUPAC Traditional name
(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
Synonyms
(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
CAS Number
54014-02-7
MDL Number
MFCD01755392
PubChem SID
164324259
PubChem CID
3041361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3041361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.955508  H Acceptors
H Donor LogD (pH = 5.5) 0.28527245 
LogD (pH = 7.4) 0.28527126  Log P 0.28527248 
Molar Refractivity 58.2281 cm3 Polarizability 18.18089 Å3
Polar Surface Area 59.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
Hydrophobicity(logP)
-0.346 expand Show data source
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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