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5396-98-5 molecular structure
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2,3-diphenyl-1,4-diazaspiro[4.5]deca-1,3-diene

ChemBase ID: 147666
Molecular Formular: C20H20N2
Molecular Mass: 288.3862
Monoisotopic Mass: 288.16264865
SMILES and InChIs

SMILES:
c1ccc(cc1)C1=NC2(CCCCC2)N=C1c1ccccc1
Canonical SMILES:
C1CCC2(CC1)N=C(C(=N2)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H20N2/c1-4-10-16(11-5-1)18-19(17-12-6-2-7-13-17)22-20(21-18)14-8-3-9-15-20/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKey:
GTITYRBBAAHJEH-UHFFFAOYSA-N

Cite this record

CBID:147666 http://www.chembase.cn/molecule-147666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-diphenyl-1,4-diazaspiro[4.5]deca-1,3-diene
IUPAC Traditional name
2,3-diphenyl-1,4-diazaspiro[4.5]deca-1,3-diene
Synonyms
2,3-Diphenyl-1,4-diazaspiro[4.5]deca-1,3-diene
2,3-二苯基-1,4-二氮杂螺[4.5]癸-1,3-二烯
CAS Number
5396-98-5
MDL Number
MFCD00075568
PubChem SID
162241853
24863110
PubChem CID
407360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
371467 external link Add to cart Please log in.
Data Source Data ID
PubChem 407360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3881216  LogD (pH = 7.4) 5.3881617 
Log P 5.388162  Molar Refractivity 90.4214 cm3
Polarizability 34.68353 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-108 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C20H20N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 371467 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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