3-benzylpyridin-2-amine

• ChemBase ID: 159844
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1ccnc(c1Cc1ccccc1)N
• Canonical SMILES: Nc1ncccc1Cc1ccccc1
• InChI: InChI=1S/C12H12N2/c13-12-11(7-4-8-14-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
• InChIKey: OSTHFNZESSVNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylpyridin-2-amine
• IUPAC Traditional name: 3-benzylpyridin-2-amine
• Synonyms: 3-(Phenylmethyl)-2-pyridinamine; 2-Amino-3-benzylpyridine

Database IDs

• CAS Number: 130277-16-6
• PubChem SID: 162253979
• PubChem CID: 14761928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3541796
• LogD (pH = 7.4): 2.437776
• Log P: 2.612899
• Molar Refractivity: 58.6522 cm^3
• Polarizability: 21.959484 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A600300

Intermediate in the preparation of azepine derivatives

REFERENCES

• Andres, J., et al.: Bioorg. Med. Chem. Lett., 12, 3573 (2002)