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

• ChemBase ID: 39891
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: c1(c(sc(n1)N)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccc(cc1)F)N
• InChI: InChI=1S/C11H9FN2O2S/c1-16-10(15)8-9(17-11(13)14-8)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14)
• InChIKey: QTTYJRKPJUWDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate; 5-(4-Fluorophenyl)-4-(methoxycarbonyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 886361-30-4
• MDL Number: MFCD06200913
• PubChem SID: 161003198
• PubChem CID: 2782963

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.4630268
• LogD (pH = 7.4): 2.4633195
• Log P: 2.4633234
• Molar Refractivity: 62.2301 cm^3
• Polarizability: 24.338385 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.644314
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 202 °C; 202°C

Safety Information

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

Product Information

• Purity: > 95%; >95%