2-amino-5-phenyl-1,3-thiazol-4-ol

• ChemBase ID: 43354
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(c(sc1N)c1ccccc1)O
• Canonical SMILES: Nc1nc(c(s1)c1ccccc1)O
• InChI: InChI=1S/C9H8N2OS/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,12H,(H2,10,11)
• InChIKey: NLOMNHLWRPCJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenyl-1,3-thiazol-4-ol
• IUPAC Traditional name: 2-amino-5-phenyl-1,3-thiazol-4-ol
• Synonyms: 2-Amino-4-hydroxy-5-phenyl-1,3-thiazole; 2-Amino-5-phenyl-1,3-thiazol-4-ol

Database IDs

• CAS Number: 98879-58-4
• MDL Number: MFCD08444003
• PubChem SID: 162048117
• PubChem CID: 3039487

CALCULATED PROPERTIES

• Acid pKa: 10.223228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4221108
• LogD (pH = 7.4): 2.421534
• Log P: 2.4221864
• Molar Refractivity: 52.6548 cm^3
• Polarizability: 20.782885 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 °C; 240-242°C

Safety Information

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

Product Information

• Purity: >95%