1-(pyridin-4-yl)-1λ5-pyridin-1-ylium chloride hydrochloride

• ChemBase ID: 76874
• Molecular Formular: C10H10Cl2N2
• Molecular Mass: 229.1058
• Monoisotopic Mass: 228.02210369
• SMILES: [n+]1(ccccc1)c1ccncc1.[Cl-].Cl
• Canonical SMILES: c1cc[n+](cc1)c1ccncc1.Cl.[Cl-]
• InChI: InChI=1S/C10H9N2.2ClH/c1-2-8-12(9-3-1)10-4-6-11-7-5-10;;/h1-9H;2*1H/q+1;;/p-1
• InChIKey: QZOFFMRDIRXGKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)-1λ^5-pyridin-1-ylium chloride hydrochloride; 1-(pyridin-4-yl)-1$l^{5}-pyridin-1-ylium chloride hydrochloride
• IUPAC Traditional name: 1-(pyridin-4-yl)-1λ^5-pyridin-1-ylium chloride hydrochloride; 1-(pyridin-4-yl)-1$l^{5}-pyridin-1-ylium chloride hydrochloride
• Synonyms: [1,4'-Bipyridin]-1-ium chloride hydrochloride; 1-(4-PYRIDYL)PYRIDINIUM CHLORIDE HYDROCHLORIDE; 1-(4-Pyridyl)pyridinium chloride hydrochloride; 1-(Pyridin-4-yl)pyridinium chloride hydrochloride; 1-(4-吡啶基)吡啶氯 盐酸盐

Database IDs

• CAS Number: 5421-92-1
• EC Number: 226-543-5; 222-089-7
• MDL Number: MFCD00012821
• Beilstein Number: 3786515
• PubChem SID: 24888079; 162041776; 24898825
• PubChem CID: 79461

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.365769
• LogD (pH = 7.4): -1.3657689
• Log P: -1.3657689
• Molar Refractivity: 57.9965 cm^3
• Polarizability: 19.064577 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C (dec.)(lit.); 179°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥85% (AT); 85%; 95+%
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C10H9ClN2 · HCl

DETAILS

MP Biomedicals - 05218235

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P71517

Packaging
10 g in glass bottle