(2-bromopyridin-4-yl)methanamine

• ChemBase ID: 293235
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: NCc1cc(Br)ncc1
• Canonical SMILES: NCc1ccnc(c1)Br
• InChI: InChI=1S/C6H7BrN2/c7-6-3-5(4-8)1-2-9-6/h1-3H,4,8H2
• InChIKey: OEOAEMBKKWPLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromopyridin-4-yl)methanamine
• IUPAC Traditional name: (2-bromopyridin-4-yl)methanamine
• Synonyms: (2-Bromopyridin-4-yl)methanamine

Database IDs

• CAS Number: 858362-82-0
• MDL Number: MFCD07367880
• PubChem SID: 180678766
• PubChem CID: 29921604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0878286
• LogD (pH = 7.4): -0.9006186
• Log P: 0.85561645
• Molar Refractivity: 40.8395 cm^3
• Polarizability: 15.657369 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%