4-[(oxolan-2-ylmethyl)amino]pyridine-2-carboxamide

• ChemBase ID: 286385
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(cc(NCC2OCCC2)ccn1)C(=O)N
• Canonical SMILES: NC(=O)c1nccc(c1)NCC1CCCO1
• InChI: InChI=1S/C11H15N3O2/c12-11(15)10-6-8(3-4-13-10)14-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H2,12,15)(H,13,14)
• InChIKey: MWQLUZSWDUQIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(oxolan-2-ylmethyl)amino]pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(oxolan-2-ylmethyl)amino]pyridine-2-carboxamide
• Synonyms: 4-[(tetrahydrofuran-2-ylmethyl)amino]pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD12189482
• PubChem SID: 180671916
• PubChem CID: 43517635

CALCULATED PROPERTIES

• Acid pKa: 14.138702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20406805
• LogD (pH = 7.4): -0.11780494
• Log P: -0.11656883
• Molar Refractivity: 61.056 cm^3
• Polarizability: 22.606478 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -1.353

Product Information

• Purity: 95%