(3-bromopyridin-4-yl)methanamine

• ChemBase ID: 815473
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: C(N)c1c(cncc1)Br
• Canonical SMILES: NCc1ccncc1Br
• InChI: InChI=1S/C6H7BrN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H,3,8H2
• InChIKey: ZCDOXSAQHKFABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopyridin-4-yl)methanamine
• IUPAC Traditional name: (3-bromopyridin-4-yl)methanamine
• Synonyms: (3-bromopyridin-4-yl)methanamine

Database IDs

• CAS Number: 887581-41-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.26716
• LogD (pH = 7.4): -0.9891434
• Log P: 0.65009445
• Molar Refractivity: 39.9973 cm^3
• Polarizability: 15.609291 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%