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

• ChemBase ID: 114690
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(c2c(cc(cc2)O)O)csc1N
• Canonical SMILES: Oc1ccc(c(c1)O)c1csc(n1)N
• InChI: InChI=1S/C9H8N2O2S/c10-9-11-7(4-14-9)6-2-1-5(12)3-8(6)13/h1-4,12-13H,(H2,10,11)
• InChIKey: JWBRZKPADMMQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90850-44-5
• MDL Number: MFCD02223464
• PubChem SID: 162099647
• PubChem CID: 767450

CALCULATED PROPERTIES

• Acid pKa: 8.48171
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9001012
• LogD (pH = 7.4): 1.8786618
• Log P: 1.9133077
• Molar Refractivity: 54.1661 cm^3
• Polarizability: 21.396442 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.507

Product Information

• Purity: 95+%