5-bromo-3-ethynylpyridin-2-amine

• ChemBase ID: 287643
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: Brc1cnc(c(c1)C#C)N
• Canonical SMILES: C#Cc1cc(Br)cnc1N
• InChI: InChI=1S/C7H5BrN2/c1-2-5-3-6(8)4-10-7(5)9/h1,3-4H,(H2,9,10)
• InChIKey: MKIMFNOYJFCQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-ethynylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-ethynylpyridin-2-amine
• Synonyms: 5-Bromo-3-ethynylpyridin-2-ylamine

Database IDs

• CAS Number: 1210838-82-6
• PubChem SID: 180673174
• PubChem CID: 45789786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4219556
• LogD (pH = 7.4): 1.4404515
• Log P: 1.4406929
• Molar Refractivity: 41.7101 cm^3
• Polarizability: 16.001535 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%