2-(bromomethyl)-4,6-dimethylpyridine hydrochloride

• ChemBase ID: 80017
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: n1c(cc(cc1CBr)C)C.Cl
• Canonical SMILES: BrCc1cc(C)cc(n1)C.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c1-6-3-7(2)10-8(4-6)5-9;/h3-4H,5H2,1-2H3;1H
• InChIKey: CYLBXPPILBKYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998722
• PubChem SID: 162067137
• PubChem CID: 44118839

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: Irritant