1-(cyanomethyl)-3-[(ethoxycarbonyl)amino]pyridin-1-ium chloride

• ChemBase ID: 254813
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: [n+]1(cc(NC(=O)OCC)ccc1)CC#N.[Cl-]
• Canonical SMILES: CCOC(=O)Nc1ccc[n+](c1)CC#N.[Cl-]
• InChI: InChI=1S/C10H11N3O2.ClH/c1-2-15-10(14)12-9-4-3-6-13(8-9)7-5-11;/h3-4,6,8H,2,7H2,1H3;1H
• InChIKey: RZLZIIFWMFCRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyanomethyl)-3-[(ethoxycarbonyl)amino]pyridin-1-ium chloride
• IUPAC Traditional name: 1-(cyanomethyl)-3-[(ethoxycarbonyl)amino]pyridin-1-ium chloride
• Synonyms: 1-(cyanomethyl)-3-[(ethoxycarbonyl)amino]pyridinium chloride

Database IDs

• MDL Number: MFCD09863385
• PubChem SID: 164310723
• PubChem CID: 42947699

CALCULATED PROPERTIES

• Acid pKa: 9.586917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.438089
• LogD (pH = 7.4): -3.4408615
• Log P: -3.4380534
• Molar Refractivity: 56.3556 cm^3
• Polarizability: 20.639584 Å^3
• Polar Surface Area: 66.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.616

Product Information

• Purity: 95%