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1016513-12-4 molecular structure
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5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 117854
Molecular Formular: C7H13N3O
Molecular Mass: 155.19762
Monoisotopic Mass: 155.10586205
SMILES and InChIs

SMILES:
o1c(nnc1CC(C)(C)C)N
Canonical SMILES:
CC(Cc1nnc(o1)N)(C)C
InChI:
InChI=1S/C7H13N3O/c1-7(2,3)4-5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
InChIKey:
ZMJAXKZCBXJOSA-UHFFFAOYSA-N

Cite this record

CBID:117854 http://www.chembase.cn/molecule-117854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine
Synonyms
5-neopentyl-1,3,4-oxadiazol-2-amine
5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine
CAS Number
1016513-12-4
MDL Number
MFCD09802647
PubChem SID
162089715
PubChem CID
20118180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20118180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.915052  H Acceptors
H Donor LogD (pH = 5.5) 0.6652445 
LogD (pH = 7.4) 0.6652438  Log P 0.66524506 
Molar Refractivity 43.8496 cm3 Polarizability 15.739646 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.236 expand Show data source
Hydrophobicity(logP)
1.105 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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