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761440-22-6 molecular structure
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1-(3-methoxy-4-nitrophenyl)piperidin-4-ol

ChemBase ID: 44592
Molecular Formular: C12H16N2O4
Molecular Mass: 252.26644
Monoisotopic Mass: 252.111007
SMILES and InChIs

SMILES:
c1cc(cc(c1[N+](=O)[O-])OC)N1CCC(CC1)O
Canonical SMILES:
COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)O
InChI:
InChI=1S/C12H16N2O4/c1-18-12-8-9(2-3-11(12)14(16)17)13-6-4-10(15)5-7-13/h2-3,8,10,15H,4-7H2,1H3
InChIKey:
SNYOQELAUCYAKA-UHFFFAOYSA-N

Cite this record

CBID:44592 http://www.chembase.cn/molecule-44592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methoxy-4-nitrophenyl)piperidin-4-ol
IUPAC Traditional name
1-(3-methoxy-4-nitrophenyl)piperidin-4-ol
Synonyms
1-(3-Methoxy-4-nitrophenyl)-4-piperidinol
1-(3-methoxy-4-nitrophenyl)piperidin-4-ol
CAS Number
761440-22-6
MDL Number
MFCD09972244
PubChem SID
162049355
PubChem CID
25918860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25918860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.177862  H Acceptors
H Donor LogD (pH = 5.5) 1.181661 
LogD (pH = 7.4) 1.1816622  Log P 1.1816622 
Molar Refractivity 67.9988 cm3 Polarizability 25.007643 Å3
Polar Surface Area 78.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139 - 140 °C expand Show data source
139-140°C expand Show data source
Hydrophobicity(logP)
0.767 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
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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