2-(5-methylpyridin-2-yl)acetic acid

• ChemBase ID: 288706
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O=C(O)Cc1ncc(C)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cn1)C
• InChI: InChI=1S/C8H9NO2/c1-6-2-3-7(9-5-6)4-8(10)11/h2-3,5H,4H2,1H3,(H,10,11)
• InChIKey: TYHTUJMBDHMENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylpyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-methylpyridin-2-yl)acetic acid
• Synonyms: 2-(5-Methylpyridin-2-yl)acetic acid

Database IDs

• CAS Number: 848093-05-0
• PubChem SID: 180674237
• PubChem CID: 19066266

CALCULATED PROPERTIES

• Acid pKa: 3.596625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30305228
• LogD (pH = 7.4): -1.8319094
• Log P: 0.1029685
• Molar Refractivity: 39.8779 cm^3
• Polarizability: 15.402195 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%