tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate

• ChemBase ID: 285413
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: C(C(=O)OC(C)(C)C)(c1c(nccn1)Cl)C#N
• Canonical SMILES: N#CC(c1nccnc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)7(6-13)8-9(12)15-5-4-14-8/h4-5,7H,1-3H3
• InChIKey: MBNOANHOMYFZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
• IUPAC Traditional name: tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
• Synonyms: tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate

Database IDs

• MDL Number: MFCD16036658
• PubChem SID: 180670944
• PubChem CID: 53419948

CALCULATED PROPERTIES

• Acid pKa: 7.7130857
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3755543
• LogD (pH = 7.4): 1.2062889
• Log P: 1.3782029
• Molar Refractivity: 62.3916 cm^3
• Polarizability: 24.077322 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%