2-[2-(dimethylamino)ethoxy]pyridine-4-carboxylic acid

• ChemBase ID: 245103
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: C(=O)(c1cc(ncc1)OCCN(C)C)O
• Canonical SMILES: CN(CCOc1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H14N2O3/c1-12(2)5-6-15-9-7-8(10(13)14)3-4-11-9/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: ISKSRHNVIQNPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethoxy]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(dimethylamino)ethoxy]pyridine-4-carboxylic acid
• Synonyms: 2-[2-(dimethylamino)ethoxy]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12786437
• PubChem SID: 164301013
• PubChem CID: 57128014

CALCULATED PROPERTIES

• Acid pKa: 3.526297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8643317
• LogD (pH = 7.4): -1.8810543
• Log P: -1.8623136
• Molar Refractivity: 55.9531 cm^3
• Polarizability: 21.362106 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.588

Product Information

• Purity: 95%