2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyridine-3-carboxylic acid

• ChemBase ID: 268544
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(c(NCC2N(CCC2)CC)nccc1)C(=O)O
• Canonical SMILES: CCN1CCCC1CNc1ncccc1C(=O)O
• InChI: InChI=1S/C13H19N3O2/c1-2-16-8-4-5-10(16)9-15-12-11(13(17)18)6-3-7-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,14,15)(H,17,18)
• InChIKey: IOSWCAYUTZUINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyridine-3-carboxylic acid
• Synonyms: 2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11523654
• PubChem SID: 164324454
• PubChem CID: 43176757

CALCULATED PROPERTIES

• Acid pKa: 2.2794924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0358199
• LogD (pH = 7.4): -0.76563936
• Log P: -0.76825786
• Molar Refractivity: 71.6435 cm^3
• Polarizability: 26.594414 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%