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143699-24-5 molecular structure
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2,3-diphenylpiperazine hydrate

ChemBase ID: 296230
Molecular Formular: C16H20N2O
Molecular Mass: 256.3428
Monoisotopic Mass: 256.15756327
SMILES and InChIs

SMILES:
c1ccc(cc1)C1C(NCCN1)c1ccccc1.O
Canonical SMILES:
C1CNC(C(N1)c1ccccc1)c1ccccc1.O
InChI:
InChI=1S/C16H18N2.H2O/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;/h1-10,15-18H,11-12H2;1H2
InChIKey:
GWKPHYFKVCHPCF-UHFFFAOYSA-N

Cite this record

CBID:296230 http://www.chembase.cn/molecule-296230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-diphenylpiperazine hydrate
IUPAC Traditional name
2,3-diphenylpiperazine hydrate
Synonyms
2,3-Diphenylpiperazine monohydrate
2,3-二苯基哌嗪单水化合物
CAS Number
143699-24-5
MDL Number
MFCD06245414
PubChem SID
180681761
PubChem CID
45925665

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 45925665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.25171736  LogD (pH = 7.4) 1.2714332 
Log P 2.8396735  Molar Refractivity 74.0144 cm3
Polarizability 29.698515 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-129°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-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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