ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 261729
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c1(nc(sc1)CC#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CC#N
• InChI: InChI=1S/C8H8N2O2S/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-3H2,1H3
• InChIKey: JNTAHYMCNUOHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD03294532
• PubChem SID: 164317639
• PubChem CID: 801076

CALCULATED PROPERTIES

• Acid pKa: 10.925801
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2514143
• LogD (pH = 7.4): 1.2512866
• Log P: 1.2514158
• Molar Refractivity: 47.4324 cm^3
• Polarizability: 18.026775 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%