3-cyano-6-cyclopropylpyridine-2-carboxylic acid

• ChemBase ID: 51338
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(C(=O)O)c(C#N)ccc1C1CC1
• Canonical SMILES: N#Cc1ccc(nc1C(=O)O)C1CC1
• InChI: InChI=1S/C10H8N2O2/c11-5-7-3-4-8(6-1-2-6)12-9(7)10(13)14/h3-4,6H,1-2H2,(H,13,14)
• InChIKey: NYZGRUMLPUNICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-6-cyclopropylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-cyano-6-cyclopropylpyridine-2-carboxylic acid
• Synonyms: 3-Cyano-6-cyclopropyl-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD16140342
• PubChem SID: 162056101
• PubChem CID: 50853231

CALCULATED PROPERTIES

• Acid pKa: 3.2860737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7125985
• LogD (pH = 7.4): -1.8793845
• Log P: 1.5662692
• Molar Refractivity: 48.4976 cm^3
• Polarizability: 18.358232 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 (dec) °C; 155°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%