5-(cyanomethyl)pyridine-2-carboxylic acid

• ChemBase ID: 51166
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c(C(=O)O)ccc(c1)CC#N
• Canonical SMILES: N#CCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C8H6N2O2/c9-4-3-6-1-2-7(8(11)12)10-5-6/h1-2,5H,3H2,(H,11,12)
• InChIKey: XOFXAOWIVZWNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyanomethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(cyanomethyl)pyridine-2-carboxylic acid
• Synonyms: 5-(Cyanomethyl)-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD16140276
• PubChem SID: 162055929
• PubChem CID: 50853229

CALCULATED PROPERTIES

• Acid pKa: 0.9799863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2935122
• LogD (pH = 7.4): -2.7299204
• Log P: -0.8273357
• Molar Refractivity: 41.0722 cm^3
• Polarizability: 15.341726 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 (dec) °C; 225°Cdec

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%