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125096-56-2 molecular structure
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2-(4-tert-butylphenoxy)propanehydrazide

ChemBase ID: 27206
Molecular Formular: C13H20N2O2
Molecular Mass: 236.3101
Monoisotopic Mass: 236.15247789
SMILES and InChIs

SMILES:
C(=O)(C(Oc1ccc(C(C)(C)C)cc1)C)NN
Canonical SMILES:
NNC(=O)C(Oc1ccc(cc1)C(C)(C)C)C
InChI:
InChI=1S/C13H20N2O2/c1-9(12(16)15-14)17-11-7-5-10(6-8-11)13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
InChIKey:
BZNCKHGNOQBBRO-UHFFFAOYSA-N

Cite this record

CBID:27206 http://www.chembase.cn/molecule-27206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-tert-butylphenoxy)propanehydrazide
IUPAC Traditional name
2-(4-tert-butylphenoxy)propanehydrazide
Synonyms
2-(4-tert-Butylphenoxy)propanohydrazide
CAS Number
125096-56-2
MDL Number
MFCD02269953
PubChem SID
160990513
PubChem CID
4987864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4987864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.568931  H Acceptors
H Donor LogD (pH = 5.5) 2.3025625 
LogD (pH = 7.4) 2.3039398  Log P 2.30396 
Molar Refractivity 68.0719 cm3 Polarizability 26.44832 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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