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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 5396-98-5
• MDL Number: MFCD00075568
• PubChem SID: 162241853; 24863110
• PubChem CID: 407360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3881216
• LogD (pH = 7.4): 5.3881617
• Log P: 5.388162
• Molar Refractivity: 90.4214 cm^3
• Polarizability: 34.68353 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C20H20N2

DETAILS

Sigma Aldrich - 371467

Packaging
1 g in glass bottle