2-[(3-methoxypropyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49637
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: C(=O)(c1cc(ncc1)NCCCOC)O
• Canonical SMILES: COCCCNc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C10H14N2O3/c1-15-6-2-4-11-9-7-8(10(13)14)3-5-12-9/h3,5,7H,2,4,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: BPZKHCUPWYHTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxypropyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3-methoxypropyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(3-Methoxypropyl)amino]isonicotinic acid

Database IDs

• MDL Number: MFCD11204937
• PubChem SID: 162054400
• PubChem CID: 43090449

CALCULATED PROPERTIES

• Acid pKa: 0.8858246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2127221
• LogD (pH = 7.4): -1.5020247
• Log P: -1.2073387
• Molar Refractivity: 57.5735 cm^3
• Polarizability: 21.00345 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