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

• ChemBase ID: 40170
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: c1(c(sc(n1)N)c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1cccc(c1)F)N
• InChI: InChI=1S/C11H9FN2O2S/c1-16-10(15)8-9(17-11(13)14-8)6-3-2-4-7(12)5-6/h2-5H,1H3,(H2,13,14)
• InChIKey: QSCPWUQGLBXOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-Amino-5-(3-fluorophenyl)-4-(methoxycarbonyl)-1,3-thiazole; 1-[2-Amino-4-(methoxycarbonyl)-1,3-thiazol-5-yl]-3-fluorobenzene; Methyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate; methyl 2-amino-5-(3-fluorophenyl)thiazole-4-carboxylate

Database IDs

• CAS Number: 127918-93-8
• MDL Number: MFCD06200922
• PubChem SID: 162044933
• PubChem CID: 2783208

CALCULATED PROPERTIES

• Acid pKa: 16.54924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4630694
• LogD (pH = 7.4): 2.46332
• Log P: 2.4633234
• Molar Refractivity: 62.2301 cm^3
• Polarizability: 24.341454 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 °C; 216°C; 232-234°C

Safety Information

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

Product Information

• Purity: > 95%; >95%