2-[(3-methoxypropyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49638
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(C(=O)O)c(nccc1)NCCCOC
• Canonical SMILES: COCCCNc1ncccc1C(=O)O
• InChI: InChI=1S/C10H14N2O3/c1-15-7-3-6-12-9-8(10(13)14)4-2-5-11-9/h2,4-5H,3,6-7H2,1H3,(H,11,12)(H,13,14)
• InChIKey: FXOZIGQMLPDPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxypropyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3-methoxypropyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(3-Methoxypropyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD11104055
• PubChem SID: 162054401
• PubChem CID: 43090066

CALCULATED PROPERTIES

• Acid pKa: 2.5077913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5325081
• LogD (pH = 7.4): -1.2285756
• Log P: -0.51586545
• Molar Refractivity: 57.5735 cm^3
• Polarizability: 21.004292 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false