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

• ChemBase ID: 114691
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc(sc1)N)c1c(c(c(cc1)O)C)O
• Canonical SMILES: Nc1scc(n1)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C10H10N2O2S/c1-5-8(13)3-2-6(9(5)14)7-4-15-10(11)12-7/h2-4,13-14H,1H3,(H2,11,12)
• InChIKey: QLARRMZZRCSUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09259106
• PubChem SID: 162101239
• PubChem CID: 27460252

CALCULATED PROPERTIES

• Acid pKa: 8.912889
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4138613
• LogD (pH = 7.4): 2.41348
• Log P: 2.426729
• Molar Refractivity: 59.2073 cm^3
• Polarizability: 23.159708 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.764

Product Information

• Purity: 95+%