2,6-diphenylpyridine-4-carboxylic acid

• ChemBase ID: 146547
• Molecular Formular: C18H13NO2
• Molecular Mass: 275.30132
• Monoisotopic Mass: 275.09462866
• SMILES: c1ccc(cc1)c1cc(cc(n1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H13NO2/c20-18(21)15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H,(H,20,21)
• InChIKey: PWKUURSWFJBXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diphenylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-diphenylpyridine-4-carboxylic acid
• Synonyms: 2,6-Diphenylisonicotinic acid; 2,6-联苯基异烟酸

Database IDs

• CAS Number: 38947-57-8
• MDL Number: MFCD00418438
• PubChem SID: 24878888; 162240741
• PubChem CID: 3490694

CALCULATED PROPERTIES

• Acid pKa: 3.5956726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.570004
• LogD (pH = 7.4): 1.1313183
• Log P: 4.4793077
• Molar Refractivity: 80.6857 cm^3
• Polarizability: 33.777885 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-286 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H13NO2

DETAILS

Sigma Aldrich - 546321

Packaging
1, 5 g in glass bottle