tert-butyl 2-cyano-2-(3-methylquinoxalin-2-yl)acetate

• ChemBase ID: 254451
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(C(C(=O)OC(C)(C)C)C#N)nc2c(nc1C)cccc2
• Canonical SMILES: N#CC(c1nc2ccccc2nc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H17N3O2/c1-10-14(11(9-17)15(20)21-16(2,3)4)19-13-8-6-5-7-12(13)18-10/h5-8,11H,1-4H3
• InChIKey: XBZWYSZANLFTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-2-(3-methylquinoxalin-2-yl)acetate
• IUPAC Traditional name: tert-butyl 2-cyano-2-(3-methylquinoxalin-2-yl)acetate
• Synonyms: tert-butyl cyano(3-methylquinoxalin-2-yl)acetate

Database IDs

• MDL Number: MFCD09802186
• PubChem SID: 164310361
• PubChem CID: 42943469

CALCULATED PROPERTIES

• Acid pKa: 9.057794
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.446293
• LogD (pH = 7.4): 2.4370832
• Log P: 2.4465287
• Molar Refractivity: 76.8232 cm^3
• Polarizability: 31.309868 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%