1,4-dimethyl 2-cyanobutanedioate

• ChemBase ID: 69416
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: C(=O)(C(CC(=O)OC)C#N)OC
• Canonical SMILES: COC(=O)CC(C(=O)OC)C#N
• InChI: InChI=1S/C7H9NO4/c1-11-6(9)3-5(4-8)7(10)12-2/h5H,3H2,1-2H3
• InChIKey: PJAMMJHRVPQDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-cyanobutanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-cyanobutanedioate
• Synonyms: Dimethyl 2-cyanosuccinate; 2-Cyanosuccinic acid dimethyl ester

Database IDs

• CAS Number: 6283-71-2
• MDL Number: MFCD01760090
• PubChem SID: 162035142
• PubChem CID: 94907

CALCULATED PROPERTIES

• Acid pKa: 5.639552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.544652
• LogD (pH = 7.4): -1.7492511
• Log P: -0.31406713
• Molar Refractivity: 38.3462 cm^3
• Polarizability: 15.1683855 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%