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21521-03-9 molecular structure
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5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-amine

ChemBase ID: 115797
Molecular Formular: C13H11N3O2
Molecular Mass: 241.24534
Monoisotopic Mass: 241.08512661
SMILES and InChIs

SMILES:
o1c(nnc1COc1cc2c(cc1)cccc2)N
Canonical SMILES:
Nc1nnc(o1)COc1ccc2c(c1)cccc2
InChI:
InChI=1S/C13H11N3O2/c14-13-16-15-12(18-13)8-17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H2,14,16)
InChIKey:
YGPJWTMEQOEURZ-UHFFFAOYSA-N

Cite this record

CBID:115797 http://www.chembase.cn/molecule-115797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-amine
Synonyms
5-[(2-naphthyloxy)methyl]-1,3,4-oxadiazol-2-amine
CAS Number
21521-03-9
MDL Number
MFCD09880572
PubChem SID
162100694
PubChem CID
10331906

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2145-0157 external link Add to cart Please log in.
Data Source Data ID
PubChem 10331906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.507273  H Acceptors
H Donor LogD (pH = 5.5) 1.4394542 
LogD (pH = 7.4) 1.4394227  Log P 1.4394547 
Molar Refractivity 68.0103 cm3 Polarizability 26.178501 Å3
Polar Surface Area 74.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.267 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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