6-(2-methyl-1,3-dioxolan-2-yl)pyridine-2-carboxylic acid

• ChemBase ID: 51029
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: n1c(C2(OCCO2)C)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)C1(C)OCCO1
• InChI: InChI=1S/C10H11NO4/c1-10(14-5-6-15-10)8-4-2-3-7(11-8)9(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: MLNUZJWUCRWYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methyl-1,3-dioxolan-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2-methyl-1,3-dioxolan-2-yl)pyridine-2-carboxylic acid
• Synonyms: 6-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 122637-38-1
• MDL Number: MFCD14584843
• PubChem SID: 162055792
• PubChem CID: 50853270

CALCULATED PROPERTIES

• Acid pKa: 3.7334049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.464919
• LogD (pH = 7.4): -1.9210949
• Log P: 1.416074
• Molar Refractivity: 50.8143 cm^3
• Polarizability: 19.868433 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%