1-(carbamoylmethyl)pyridin-1-ium chloride

• ChemBase ID: 112619
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: [Cl-].NC(=O)C[n+]1ccccc1
• Canonical SMILES: NC(=O)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C7H8N2O.ClH/c8-7(10)6-9-4-2-1-3-5-9;/h1-5H,6H2,(H-,8,10);1H
• InChIKey: IMJBHWDMQIYCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)pyridin-1-ium chloride
• IUPAC Traditional name: 1-(carbamoylmethyl)pyridin-1-ium chloride
• Synonyms: 1-(AMINOFORMYLMETHYL)PYRIDINIUM CHLORIDE

Database IDs

• CAS Number: 41220-29-5
• PubChem SID: 162098221
• PubChem CID: 2756440

CALCULATED PROPERTIES

• Acid pKa: 13.908101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.516754
• LogD (pH = 7.4): -4.516754
• Log P: -4.516754
• Molar Refractivity: 37.9633 cm^3
• Polarizability: 14.556049 Å^3
• Polar Surface Area: 46.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224979

MP Biomedicals Rare Chemical collection