2-(2-amino-1,3-thiazol-4-yl)phenol

• ChemBase ID: 12710
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(nc(sc1)N)c1ccccc1O
• Canonical SMILES: Nc1scc(n1)c1ccccc1O
• InChI: InChI=1S/C9H8N2OS/c10-9-11-7(5-13-9)6-3-1-2-4-8(6)12/h1-5,12H,(H2,10,11)
• InChIKey: QCWXFHZAXVHMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)phenol
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)phenol
• Synonyms: 2-(2-Amino-thiazol-4-yl)-phenol; 2-(2-amino-1,3-thiazol-4-yl)phenol

Database IDs

• CAS Number: 60135-72-0
• MDL Number: MFCD00665956
• PubChem SID: 160976017
• PubChem CID: 605966

CALCULATED PROPERTIES

• Acid pKa: 9.084717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2041936
• LogD (pH = 7.4): 2.2078714
• Log P: 2.216873
• Molar Refractivity: 52.1852 cm^3
• Polarizability: 20.785118 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.566

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%