7-[chloro(13C)methyl]tetraphene

• ChemBase ID: 161203
• Molecular Formular: C19H13Cl
• Molecular Mass: 277.75217484
• Monoisotopic Mass: 277.07393293
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2[13CH2]Cl
• Canonical SMILES: Cl[13CH2]c1c2ccc3c(c2cc2c1cccc2)cccc3
• InChI: InChI=1S/C19H13Cl/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2/i12+1
• InChIKey: KUEKYPPUOKZVFM-HNHCFKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[chloro(^1^3C)methyl]tetraphene
• IUPAC Traditional name: 7-[chloro(^1^3C)methyl]tetraphene
• Synonyms: 7-Chloromethylbenz[a]anthracene-13C1; NSC 30973-13C1; Benz[a]anthracene-7-chloromethane-13C

Database IDs

• PubChem SID: 162255338
• PubChem CID: 71313669

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5289183
• LogD (pH = 7.4): 5.5289183
• Log P: 5.5289183
• Molar Refractivity: 85.2755 cm^3
• Polarizability: 36.861984 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Formamide; Dimethyl Sulfoxide; Tetrahydrofuran
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B183592

Benzanthracene derivative. Displays neoplasm inhibitory activity. Used in the preparation of 3-substituted and 10-substituted derivatives of 1,2-benzanthracene cancinogenic agents.

REFERENCES

• Shear, M. J.. et al.; J. National Cancer Inst. 1, 303 (1940)
• Badger, G. M. & Cook, J.W.; J. Chem. Soc. 802 (1939)