5-iodo-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 143062
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: Cc1c(cc(cn1)I)C(=O)O
• Canonical SMILES: Ic1cnc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H6INO2/c1-4-6(7(10)11)2-5(8)3-9-4/h2-3H,1H3,(H,10,11)
• InChIKey: JGYRUHKDHNZTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-iodo-2-methylpyridine-3-carboxylic acid
• Synonyms: 5-Iodo-2-methylnicotinic acid; 5-Iodo-2-methylpyridine-3-carboxylic acid; 5-碘-2-甲基烟酸; 5-碘-2-甲基吡啶-3-羧酸

Database IDs

• CAS Number: 1092286-33-3
• MDL Number: MFCD11557229
• PubChem SID: 162237285
• PubChem CID: 22722025

CALCULATED PROPERTIES

• Acid pKa: 1.7965156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47145444
• LogD (pH = 7.4): -1.879069
• Log P: 0.6716689
• Molar Refractivity: 49.1113 cm^3
• Polarizability: 18.923841 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-261 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6INO2

DETAILS

Sigma Aldrich - 717584

Packaging
500 mg in glass bottle