2-(bromomethyl)-4,6-dimethylpyridine

• ChemBase ID: 88278
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: n1c(cc(cc1C)C)CBr
• Canonical SMILES: BrCc1cc(C)cc(n1)C
• InChI: InChI=1S/C8H10BrN/c1-6-3-7(2)10-8(4-6)5-9/h3-4H,5H2,1-2H3
• InChIKey: JTBPXUPRFVPPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4,6-dimethylpyridine
• IUPAC Traditional name: 2-(bromomethyl)-4,6-dimethylpyridine
• Synonyms: 6-(Bromomethyl)-2,3-lutidine; 2-(Bromomethyl)-4,6-dimethylpyridine

Database IDs

• CAS Number: 79313-01-2
• MDL Number: MFCD10699165
• PubChem SID: 162075257
• PubChem CID: 22280405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8236359
• LogD (pH = 7.4): 2.2452013
• Log P: 2.2545743
• Molar Refractivity: 45.862 cm^3
• Polarizability: 17.475924 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Keep Cold/Store under Argon