4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol

• ChemBase ID: 11150
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(csc1N)c1cc(c(cc1)O)O
• Canonical SMILES: Nc1scc(n1)c1ccc(c(c1)O)O
• InChI: InChI=1S/C9H8N2O2S/c10-9-11-6(4-14-9)5-1-2-7(12)8(13)3-5/h1-4,12-13H,(H2,10,11)
• InChIKey: BXERITWATISKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15386-52-4
• MDL Number: MFCD00296918
• PubChem SID: 160974457
• PubChem CID: 762762

CALCULATED PROPERTIES

• Acid pKa: 8.868716
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8977114
• LogD (pH = 7.4): 1.8986881
• Log P: 1.9133077
• Molar Refractivity: 54.1661 cm^3
• Polarizability: 21.39312 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%