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

• ChemBase ID: 17979
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(csc1N)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-2-1-3-7(12)4-6/h1-5,12H,(H2,10,11)
• InChIKey: DSTSMWRMFXIWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 155983-86-1
• MDL Number: MFCD01627944
• PubChem SID: 160981286
• PubChem CID: 1497786

CALCULATED PROPERTIES

• Molar Refractivity: 52.1852 cm^3
• Polarizability: 20.780302 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.588397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2016122
• LogD (pH = 7.4): 2.2138891
• Log P: 2.216873

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.866

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%