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1046079-70-2 molecular structure
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5-[(dimethylamino)methyl]-2,3-dihydro-1,3,4-oxadiazol-2-one

ChemBase ID: 799881
Molecular Formular: C5H9N3O2
Molecular Mass: 143.14386
Monoisotopic Mass: 143.06947654
SMILES and InChIs

SMILES:
o1c(=O)[nH]nc1CN(C)C
Canonical SMILES:
CN(Cc1n[nH]c(=O)o1)C
InChI:
InChI=1S/C5H9N3O2/c1-8(2)3-4-6-7-5(9)10-4/h3H2,1-2H3,(H,7,9)
InChIKey:
DERITFAHLYZFIR-UHFFFAOYSA-N

Cite this record

CBID:799881 http://www.chembase.cn/molecule-799881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(dimethylamino)methyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
IUPAC Traditional name
5-[(dimethylamino)methyl]-3H-1,3,4-oxadiazol-2-one
Synonyms
5-((dimethylamino)methyl)-1,3,4-oxadiazol-2(3H)-one
CAS Number
1046079-70-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14929 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14929 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.781309  H Acceptors
H Donor LogD (pH = 5.5) -2.0776715 
LogD (pH = 7.4) -0.9773919  Log P -1.0180445 
Molar Refractivity 34.6448 cm3 Polarizability 13.451798 Å3
Polar Surface Area 53.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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