5-bromo-3-methyl-2-propoxypyridine

• ChemBase ID: 290875
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: CCCOc1ncc(Br)cc1C
• Canonical SMILES: CCCOc1ncc(cc1C)Br
• InChI: InChI=1S/C9H12BrNO/c1-3-4-12-9-7(2)5-8(10)6-11-9/h5-6H,3-4H2,1-2H3
• InChIKey: UJJZJPKXSPIBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-2-propoxypyridine
• IUPAC Traditional name: 5-bromo-3-methyl-2-propoxypyridine
• Synonyms: 5-Bromo-3-methyl-2-propoxypyridine

Database IDs

• CAS Number: 1261972-34-2
• PubChem SID: 180676406
• PubChem CID: 53217426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3537989
• LogD (pH = 7.4): 3.3538632
• Log P: 3.353864
• Molar Refractivity: 52.6144 cm^3
• Polarizability: 20.208685 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%