3-bromo-N-phenylpyridin-2-amine

• ChemBase ID: 242899
• Molecular Formular: C11H9BrN2
• Molecular Mass: 249.10656
• Monoisotopic Mass: 247.9949103
• SMILES: c1(Nc2ccccc2)ncccc1Br
• Canonical SMILES: Brc1cccnc1Nc1ccccc1
• InChI: InChI=1S/C11H9BrN2/c12-10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h1-8H,(H,13,14)
• InChIKey: ZBEQUCPZBWLXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-phenylpyridin-2-amine
• IUPAC Traditional name: 3-bromo-N-phenylpyridin-2-amine
• Synonyms: 3-bromo-N-phenylpyridin-2-amine

Database IDs

• MDL Number: MFCD12828178
• PubChem SID: 164298809
• PubChem CID: 10610607

CALCULATED PROPERTIES

• Acid pKa: 15.744669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5504699
• LogD (pH = 7.4): 3.5586045
• Log P: 3.5587094
• Molar Refractivity: 60.3236 cm^3
• Polarizability: 22.891386 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.089

Product Information

• Purity: 95%