methyl 2-amino-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 40171
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: c1(c(sc(n1)N)c1ccc(cc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccc(cc1)C#N)N
• InChI: InChI=1S/C12H9N3O2S/c1-17-11(16)9-10(18-12(14)15-9)8-4-2-7(6-13)3-5-8/h2-5H,1H3,(H2,14,15)
• InChIKey: RKIMWRDVYVWWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 886361-36-0
• MDL Number: MFCD06200923
• PubChem SID: 162044934
• PubChem CID: 2763410

CALCULATED PROPERTIES

• Acid pKa: 16.585415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1764474
• LogD (pH = 7.4): 2.1767142
• Log P: 2.1767175
• Molar Refractivity: 67.7353 cm^3
• Polarizability: 26.472683 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268 °C; 266-268°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%