methyl 2-cyano-2-(5-cyanopyridin-2-yl)acetate

• ChemBase ID: 51767
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: C(C(=O)OC)(C#N)c1ncc(C#N)cc1
• Canonical SMILES: N#CC(c1ccc(cn1)C#N)C(=O)OC
• InChI: InChI=1S/C10H7N3O2/c1-15-10(14)8(5-12)9-3-2-7(4-11)6-13-9/h2-3,6,8H,1H3
• InChIKey: XXLPXBLMHYJODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-2-(5-cyanopyridin-2-yl)acetate
• IUPAC Traditional name: methyl 2-cyano-2-(5-cyanopyridin-2-yl)acetate
• Synonyms: Methyl 2-cyano-2-(5-cyano-2-pyridinyl)acetate

Database IDs

• MDL Number: MFCD16622815
• PubChem SID: 162056530
• PubChem CID: 49757461

CALCULATED PROPERTIES

• Acid pKa: 9.566342
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5737513
• LogD (pH = 7.4): 0.57084167
• Log P: 0.57379
• Molar Refractivity: 50.5984 cm^3
• Polarizability: 19.287891 Å^3
• Polar Surface Area: 86.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 (dec) °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%