5-(2H5)phenylpyridin-2-amine

• ChemBase ID: 160421
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: c1c(cnc(c1)N)c1ccccc1
• Canonical SMILES: Nc1ccc(cn1)c1ccccc1
• InChI: InChI=1S/C11H10N2/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H2,12,13)
• InChIKey: OAPVIBHQRYFYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₅)phenylpyridin-2-amine
• IUPAC Traditional name: 5-(^2H₅)phenylpyridin-2-amine
• Synonyms: Phe-P-1-d5; 5-Phenyl-2-pyridinamine-d5; 5-Phenylpyridin-2-ylamine-d5; 2-Amino-5-phenylpyridine-d5

Database IDs

• CAS Number: 150320-81-3
• PubChem SID: 162254556
• PubChem CID: 46780342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3609896
• LogD (pH = 7.4): 2.1336884
• Log P: 2.1683304
• Molar Refractivity: 54.0512 cm^3
• Polarizability: 21.643103 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A626747

A product from the pyrolysis of phenylalanine.

REFERENCES

• Kim, D., et al.: Bioorg. Med. Chem. Lett., 15, 2129 (2005)
• Che, W., et al.: Env. Toxicol. Pharmacol., 24, 11 (2005)
• Heitman, L., et al.: J. Med. Chem., 51, 4724 (2005)