6-[cyano(phenyl)methyl]pyridine-2-carboxylic acid

• ChemBase ID: 71044
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c(C(C#N)c2ccccc2)cccc1C(=O)O
• Canonical SMILES: N#CC(c1cccc(n1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c15-9-11(10-5-2-1-3-6-10)12-7-4-8-13(16-12)14(17)18/h1-8,11H,(H,17,18)
• InChIKey: JCQPALJUGWVYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[cyano(phenyl)methyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[cyano(phenyl)methyl]pyridine-2-carboxylic acid
• Synonyms: 6-[Cyano(phenyl)methyl]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD22373659
• PubChem SID: 162036750
• PubChem CID: 66545156

CALCULATED PROPERTIES

• Acid pKa: 0.8301846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6843408
• LogD (pH = 7.4): -0.77207196
• Log P: 2.5573444
• Molar Refractivity: 65.3697 cm^3
• Polarizability: 24.876242 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 (dec) °C; 150°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%