2-[(2-methoxyethyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49507
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: C(=O)(c1cc(ncc1)NCCOC)O
• Canonical SMILES: COCCNc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-14-5-4-11-8-6-7(9(12)13)2-3-10-8/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: JIOASVFRGXBVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(2-methoxyethyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(2-Methoxyethyl)amino]isonicotinic acid

Database IDs

• MDL Number: MFCD11131992
• PubChem SID: 162054270
• PubChem CID: 28400014

CALCULATED PROPERTIES

• Acid pKa: 0.8865916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2719795
• LogD (pH = 7.4): -1.571945
• Log P: -1.2663263
• Molar Refractivity: 52.7081 cm^3
• Polarizability: 19.175737 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false