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65709-27-5 molecular structure
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2-(2-methoxyphenyl)piperazine hydrate

ChemBase ID: 296199
Molecular Formular: C11H18N2O2
Molecular Mass: 210.27282
Monoisotopic Mass: 210.13682783
SMILES and InChIs

SMILES:
COc1ccccc1C1CNCCN1.O
Canonical SMILES:
COc1ccccc1C1CNCCN1.O
InChI:
InChI=1S/C11H16N2O.H2O/c1-14-11-5-3-2-4-9(11)10-8-12-6-7-13-10;/h2-5,10,12-13H,6-8H2,1H3;1H2
InChIKey:
FCRSYYWYWSYLCA-UHFFFAOYSA-N

Cite this record

CBID:296199 http://www.chembase.cn/molecule-296199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxyphenyl)piperazine hydrate
IUPAC Traditional name
2-(2-methoxyphenyl)piperazine hydrate
Synonyms
2-(2-Methoxyphenyl)piperazine monohydrate
2-(2-甲氧基苯基)哌嗪, 95%, 大约含有最多 10% 的水份
CAS Number
65709-27-5
MDL Number
MFCD06660448
PubChem SID
180681730
PubChem CID
45925708

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 45925708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.084887  LogD (pH = 7.4) -0.50305897 
Log P 0.8977621  Molar Refractivity 56.1948 cm3
Polarizability 22.542717 Å3 Polar Surface Area 33.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-83°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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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