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75843-51-5 molecular structure
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2-[5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide

ChemBase ID: 21645
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)C(C)C)OCC(=O)NN
Canonical SMILES:
NNC(=O)COc1cc(C)ccc1C(C)C
InChI:
InChI=1S/C12H18N2O2/c1-8(2)10-5-4-9(3)6-11(10)16-7-12(15)14-13/h4-6,8H,7,13H2,1-3H3,(H,14,15)
InChIKey:
XNNCMHHVTBHQHS-UHFFFAOYSA-N

Cite this record

CBID:21645 http://www.chembase.cn/molecule-21645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide
IUPAC Traditional name
2-(2-isopropyl-5-methylphenoxy)acetohydrazide
Synonyms
2-(2-Isopropyl-5-methylphenoxy)acetohydrazide
(2-Isopropyl-5-methyl-phenoxy)-acetic acid hydrazide
CAS Number
75843-51-5
MDL Number
MFCD00587500
PubChem SID
160984952
PubChem CID
728509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 728509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.610985  H Acceptors
H Donor LogD (pH = 5.5) 1.9471521 
LogD (pH = 7.4) 1.9485497  Log P 1.9485701 
Molar Refractivity 64.1441 cm3 Polarizability 24.532345 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.735 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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