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

• ChemBase ID: 40169
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(c(sc(n1)N)c1ccc(C(C)(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C15H18N2O2S/c1-15(2,3)10-7-5-9(6-8-10)12-11(13(18)19-4)17-14(16)20-12/h5-8H,1-4H3,(H2,16,17)
• InChIKey: JISUABXAIAEQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-tert-butylphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(4-tert-butylphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-[4-(tert-butyl)phenyl]-1,3-thiazole-4-carboxylate; 2-Amino-5-[4-(tert-butyl)phenyl]-4-(methoxycarbonyl)-1,3-thiazole; 1-[2-Amino-4-(methoxycarbonyl)-1,3-thiazol-5-yl]-4-(tert-butyl)benzene

Database IDs

• CAS Number: 886361-34-8
• MDL Number: MFCD06200921
• PubChem SID: 162044932
• PubChem CID: 2763409

CALCULATED PROPERTIES

• Acid pKa: 16.643145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8653817
• LogD (pH = 7.4): 3.865674
• Log P: 3.8656776
• Molar Refractivity: 80.6796 cm^3
• Polarizability: 31.913528 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234 °C; 232-234°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%