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

• ChemBase ID: 4943
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: Oc1ccc(cc1)c1csc(n1)N
• Canonical SMILES: Oc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
• InChIKey: QGSJYYIRAFRPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57634-55-6
• MDL Number: MFCD01624171
• PubChem SID: 99443763; 160968375
• PubChem CID: 346926

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4643345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.201156
• LogD (pH = 7.4): 2.2129626
• Log P: 2.216873
• Molar Refractivity: 52.1852 cm^3
• Polarizability: 20.776314 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -2.15
• Solubility (Water): 1.36e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.866

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07292

Drug information: experimental