tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

• ChemBase ID: 91090
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: O=c1c2c(cccc2)ccc2c1cccc2
• Canonical SMILES: O=c1c2ccccc2ccc2c1cccc2
• InChI: InChI=1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
• InChIKey: SNVTZAIYUGUKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one; tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• IUPAC Traditional name: tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one; tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• Synonyms: 5H-Dibenzo[a,d]cyclohepten-5-one; 5-Dibenzosuberenone; 5-Dibenzosuberenone; 2,3:6,7-Dibenzotropone; 5-Dibenzosuberenone; 5H-Dibenzo[a,d]cycloheptenone; Dibenzo[a,d]cyclohepten-5-one; Dibenzosuberenone; NSC 86151; Dibenzosuberenone; 5H-Dibenzo[a,d][7]annulen-5-one; 5H-Dibenzo[a,d]cylohepten-5-one; DIBENZOSUBERENONE; 5H-二苯并[a,d]环庚三烯-5-酮; 5-二苯并环庚烯酮; 二苯并庚烯酮

Database IDs

• CAS Number: 2222-33-5
• EC Number: 218-737-3
• MDL Number: MFCD00003588
• Beilstein Number: 743171
• PubChem SID: 24893731; 162077794
• PubChem CID: 16679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.799194
• LogD (pH = 7.4): 3.799194
• Log P: 3.799194
• Molar Refractivity: 66.0303 cm^3
• Polarizability: 24.902523 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 87-88 °C; 87-88 °C(lit.); 87-88°C; 88-89°C; 89-91°C

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: HP1147500
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C15H10O

DETAILS

MP Biomedicals - 02150848

Crystalline

Sigma Aldrich - D31737

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - D417335

Can be used in the synthesis of a series of potent antidepressants.

REFERENCES

• Coyne, W. E. et. al.: J. Med. Chem. 17, 72(1974)