4-amino-1-{[(4-methoxyphenyl)carbamoyl]methyl}pyridin-1-ium chloride

• ChemBase ID: 12700
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: c1(cc[n+](cc1)CC(=O)Nc1ccc(cc1)OC)N.[Cl-]
• Canonical SMILES: COc1ccc(cc1)NC(=O)C[n+]1ccc(cc1)N.[Cl-]
• InChI: InChI=1S/C14H15N3O2.ClH/c1-19-13-4-2-12(3-5-13)16-14(18)10-17-8-6-11(15)7-9-17;/h2-9,15H,10H2,1H3,(H,16,18);1H
• InChIKey: SPALBOVFHABOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-{[(4-methoxyphenyl)carbamoyl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 4-amino-1-{[(4-methoxyphenyl)carbamoyl]methyl}pyridin-1-ium chloride
• Synonyms: 4-Amino-1-[(4-methoxy-phenylcarbamoyl)-methyl]-pyridinium chloride

Database IDs

• MDL Number: MFCD04116071
• PubChem SID: 160976007
• PubChem CID: 45074809

CALCULATED PROPERTIES

• Acid pKa: 12.350919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2621071
• LogD (pH = 7.4): -3.2621117
• Log P: -3.262107
• Molar Refractivity: 75.582 cm^3
• Polarizability: 27.789454 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false