5-methylpyridine-2-carboxylic acid hydrate

• ChemBase ID: 293277
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: O=C(O)c1ncc(C)cc1.O
• Canonical SMILES: Cc1ccc(nc1)C(=O)O.O
• InChI: InChI=1S/C7H7NO2.H2O/c1-5-2-3-6(7(9)10)8-4-5;/h2-4H,1H3,(H,9,10);1H2
• InChIKey: ZLVGPXMAZOSNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-2-carboxylic acid hydrate
• IUPAC Traditional name: 5-methylpyridine-2-carboxylic acid hydrate
• Synonyms: 5-Methylpicolinic acid hydrate

Database IDs

• PubChem SID: 180678808
• PubChem CID: 71607344

CALCULATED PROPERTIES

• Acid pKa: 1.1427993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3896657
• LogD (pH = 7.4): -1.6219481
• Log P: -0.25690556
• Molar Refractivity: 35.8265 cm^3
• Polarizability: 13.553934 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%