2-(2-amino-1,3-thiazol-4-yl)-1-phenylethan-1-one

• ChemBase ID: 113204
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1c(scc1CC(=O)c1ccccc1)N
• Canonical SMILES: Nc1scc(n1)CC(=O)c1ccccc1
• InChI: InChI=1S/C11H10N2OS/c12-11-13-9(7-15-11)6-10(14)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13)
• InChIKey: CSNWEDRWWVJFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-1-phenylethanone
• Synonyms: 2-(2-amino-1,3-thiazol-4-yl)-1-phenylethanone

Database IDs

• CAS Number: 57626-32-1
• MDL Number: MFCD02706789
• PubChem SID: 162097922
• PubChem CID: 1548770

CALCULATED PROPERTIES

• Acid pKa: 11.105937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.219447
• LogD (pH = 7.4): 2.2624843
• Log P: 2.2652004
• Molar Refractivity: 60.1928 cm^3
• Polarizability: 22.568153 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Partition Coefficient: 1.731
• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%; 95+%