2-(bromomethyl)-4-methoxy-3,5-dimethylpyridine

• ChemBase ID: 52703
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(c(c(cn1)C)OC)C)CBr
• Canonical SMILES: COc1c(C)cnc(c1C)CBr
• InChI: InChI=1S/C9H12BrNO/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4H2,1-3H3
• InChIKey: ZFQQPURKUHJPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-methoxy-3,5-dimethylpyridine
• IUPAC Traditional name: 2-(bromomethyl)-4-methoxy-3,5-dimethylpyridine
• Synonyms: 2-(Bromomethyl)-4-methoxy-3,5-dimethylpyridine

Database IDs

• CAS Number: 780752-32-1
• MDL Number: MFCD12025354
• PubChem SID: 162057466
• PubChem CID: 13579890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4538611
• LogD (pH = 7.4): 2.4051855
• Log P: 2.478954
• Molar Refractivity: 52.7749 cm^3
• Polarizability: 20.037935 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%