4-(hydroxymethyl)-1-methylpyridin-1-ium iodide

• ChemBase ID: 42993
• Molecular Formular: C7H10INO
• Molecular Mass: 251.06487
• Monoisotopic Mass: 250.98071195
• SMILES: [n+]1(ccc(cc1)CO)C.[I-]
• Canonical SMILES: OCc1cc[n+](cc1)C.[I-]
• InChI: InChI=1S/C7H10NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-5,9H,6H2,1H3;1H/q+1;/p-1
• InChIKey: JJDTZZNZCVUGIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 4-(hydroxymethyl)-1-methylpyridin-1-ium iodide
• Synonyms: 4-(Hydroxymethyl)-1-methylpyridinium iodide

Database IDs

• CAS Number: 6457-57-4
• MDL Number: MFCD00956041
• PubChem SID: 162047756
• PubChem CID: 13362431

CALCULATED PROPERTIES

• Acid pKa: 14.653866
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.9551446
• LogD (pH = 7.4): -3.9551446
• Log P: -3.9551446
• Molar Refractivity: 36.8724 cm^3
• Polarizability: 13.893428 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%