(4a,5,6,7,8,8a-13C6)naphthalen-2-amine

• ChemBase ID: 175000
• Molecular Formular: C10H9N
• Molecular Mass: 149.14108903
• Monoisotopic Mass: 149.09362832
• SMILES: [13cH]1[13cH][13cH][13cH][13c]2[13c]1cc(cc2)N
• Canonical SMILES: Nc1cc[13c]2[13c](c1)[13cH][13cH][13cH][13cH]2
• InChI: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2/i1+1,2+1,3+1,4+1,8+1,9+1
• InChIKey: JBIJLHTVPXGSAM-MROVPUMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4a,5,6,7,8,8a-^1^3C₆)naphthalen-2-amine
• IUPAC Traditional name: (4a,5,6,7,8,8a-^1^3C₆)naphthalen-2-amine
• Synonyms: 2-Aminonaphthalene-13C6; β-Naphthylamine-13C6; 2-Naphthalenamine-13C6; 2-Naphthylamine-13C6

Database IDs

• PubChem SID: 164230910
• PubChem CID: 71750944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.109933
• LogD (pH = 7.4): 2.1334877
• Log P: 2.1337967
• Molar Refractivity: 47.2086 cm^3
• Polarizability: 19.12932 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Tan Solid
• Melting Point: 102-104°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N378013

It is listed as a known human carcinogen. Used in manufacturing of dyes, as antioxidant in rubber.

REFERENCES

• Dong, Y., et al.: Bioorg. Med. Chem. Lett., 20, 4085 (2010)
• Vassiltsova, O., et al.: J. Nanosci. Nanotechnol., 10, 1635 (2010)
• Garcia-Lavandeira, J., et al.: Anal. Bioanal. Chem., 397, 751 (2010)