2-(13C)methyl(1,2,3,4,4a,5,6,7,8,8a-13C10)naphthalene

• ChemBase ID: 174011
• Molecular Formular: C11H10
• Molecular Mass: 153.11630322
• Monoisotopic Mass: 153.11515354
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)[13cH][13c]([13cH][13cH]2)[13CH3]
• Canonical SMILES: [13CH3][13c]1[13cH][13cH][13c]2[13c]([13cH]1)[13cH][13cH][13cH][13cH]2
• InChI: InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1
• InChIKey: QIMMUPPBPVKWKM-ODZTYCMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methyl(1,2,3,4,4a,5,6,7,8,8a-^1^3C₁₀)naphthalene
• IUPAC Traditional name: 2-(^1^3C)methyl(1,2,3,4,4a,5,6,7,8,8a-^1^3C₁₀)naphthalene
• Synonyms: β-Methylnaphthalene-13C11; NSC 3575-13C11; 2-Methylnaphthalene-13C11

Database IDs

• PubChem SID: 164229921
• PubChem CID: 46782279

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.476144
• LogD (pH = 7.4): 3.476144
• Log P: 3.476144
• Molar Refractivity: 47.5494 cm^3
• Polarizability: 19.827105 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M323132

Labelled polycyclic aromatic hydrocarbons. Fluorescent aromatic compounds in bile of juvenile salmonids to predict exposure to PAHs.

REFERENCES

• Lowry, O., et al.: J. Biol. Chem., 193, 265 (1951)
• Kennedy, C., et al.: Environ. Toxicol. Chem., 9, 133 (1951)
• Arnot, J., et al.: Environ. Toxicol. Chem., 23, 2343 (1951)