[2-(3-aminophenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 810833
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: C(O)c1nc(sc1)c1cc(ccc1)N
• Canonical SMILES: OCc1csc(n1)c1cccc(c1)N
• InChI: InChI=1S/C10H10N2OS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-4,6,13H,5,11H2
• InChIKey: ATLJYEMCIHJKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-aminophenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(3-aminophenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(3-AMINO-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 885280-39-7

CALCULATED PROPERTIES

• Acid pKa: 13.912043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.138216
• LogD (pH = 7.4): 1.1419569
• Log P: 1.142005
• Molar Refractivity: 67.3621 cm^3
• Polarizability: 21.97354 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%