6-[2-(dimethylamino)ethoxy]pyridine-3-carboxylic acid

• ChemBase ID: 278175
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(C(=O)O)cnc(cc1)OCCN(C)C
• Canonical SMILES: CN(CCOc1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C10H14N2O3/c1-12(2)5-6-15-9-4-3-8(7-11-9)10(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: DGYNGTBFOSKEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(dimethylamino)ethoxy]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[2-(dimethylamino)ethoxy]pyridine-3-carboxylic acid
• Synonyms: 6-[2-(dimethylamino)ethoxy]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12786434
• PubChem SID: 164334085
• PubChem CID: 54594847

CALCULATED PROPERTIES

• Acid pKa: 3.6977859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8651267
• LogD (pH = 7.4): -1.8792216
• Log P: -1.8618379
• Molar Refractivity: 55.9531 cm^3
• Polarizability: 21.361565 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.588

Product Information

• Purity: 95%