4-(2H5)phenylaniline

• ChemBase ID: 159851
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: c1(ccccc1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
• InChIKey: DMVOXQPQNTYEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₅)phenylaniline
• IUPAC Traditional name: 4-(^2H₅)phenylaniline
• Synonyms: [1,1'-Biphenyl-d5]-4-amine; 4-Biphenylamine-d5; (1,1'-Biphenyl-d5-4-yl)amine; 4-Aminodiphenyl-d5; 4-Biphenylylamine-d5; 4-Phenylaniline-d5; 4-Phenylbenzenamine-d5; NSC 7660-d5; 4-Aminobiphenyl-2',3',4',5',6'-d5

Database IDs

• PubChem SID: 162253986
• PubChem CID: 10631073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7663274
• LogD (pH = 7.4): 2.7912183
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.619604 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale-Orange Solid
• Melting Point: 47-48°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A601780

Induces chromosomal instability in human cancer cells.

REFERENCES

• Parsons, R., et al.: Cancer Res., 55, 5548 (1995)
• Halmes, N., et al.: Toxicol. Sci., 58, 32 (1995)
• Norppa, H., et al.: Mutat. Res., 600, 37 (1995)