3-carbamoyl-1-methylpyridin-1-ium chloride

• ChemBase ID: 130745
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: C[n+]1cccc(c1)C(=O)N.[Cl-]
• Canonical SMILES: C[n+]1cccc(c1)C(=O)N.[Cl-]
• InChI: InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
• InChIKey: BWVDQVQUNNBTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1-methylpyridin-1-ium chloride
• IUPAC Traditional name: 1-methylnicotinamide chloride
• Synonyms: 1-Methylnicotinamide chloride; N-甲基烟酸氯代酰胺; 1-甲基烟酰胺氯化物

Database IDs

• CAS Number: 1005-24-9
• MDL Number: MFCD00060042
• PubChem SID: 162225023; 24896930
• PubChem CID: 70495

CALCULATED PROPERTIES

• Acid pKa: 12.235695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.3371544
• LogD (pH = 7.4): -4.337149
• Log P: -4.337155
• Molar Refractivity: 39.1349 cm^3
• Polarizability: 14.284826 Å^3
• Polar Surface Area: 46.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard, for drug analysis

DETAILS

Sigma Aldrich - M4627

Biochem/physiol Actions
烟酸代谢的尿排泄产物