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93290-93-8 molecular structure
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2,2-dihydroxy-1-[4-(piperidin-1-yl)phenyl]ethan-1-one

ChemBase ID: 66243
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
C(=O)(C(O)O)c1ccc(cc1)N1CCCCC1
Canonical SMILES:
OC(C(=O)c1ccc(cc1)N1CCCCC1)O
InChI:
InChI=1S/C13H17NO3/c15-12(13(16)17)10-4-6-11(7-5-10)14-8-2-1-3-9-14/h4-7,13,16-17H,1-3,8-9H2
InChIKey:
VTDOJGMTGWTWRW-UHFFFAOYSA-N

Cite this record

CBID:66243 http://www.chembase.cn/molecule-66243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dihydroxy-1-[4-(piperidin-1-yl)phenyl]ethan-1-one
IUPAC Traditional name
2,2-dihydroxy-1-[4-(piperidin-1-yl)phenyl]ethanone
Synonyms
4-Piperidinylphenylglyoxal hydrate
CAS Number
93290-93-8
MDL Number
MFCD08705865
PubChem SID
162031982
PubChem CID
13326877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 13326877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.611671  H Acceptors
H Donor LogD (pH = 5.5) 1.3772163 
LogD (pH = 7.4) 1.3829719  Log P 1.3833156 
Molar Refractivity 65.932 cm3 Polarizability 24.92577 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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