4-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]phenol

• ChemBase ID: 76570
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(sc(c1C)Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)Cc1sc(nc1C)N
• InChI: InChI=1S/C11H12N2OS/c1-7-10(15-11(12)13-7)6-8-2-4-9(14)5-3-8/h2-5,14H,6H2,1H3,(H2,12,13)
• InChIKey: OYSGOQQALAMXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]phenol
• IUPAC Traditional name: 4-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]phenol
• Synonyms: 4-[(2-Amino-4-methyl-1,3-thiazol-5-yl)methyl]phenol; 2-Amino-5-(4-hydroxybenzyl)-4-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD01872218
• PubChem SID: 162041474
• PubChem CID: 672620

CALCULATED PROPERTIES

• Acid pKa: 10.028522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3787055
• LogD (pH = 7.4): 2.5359123
• Log P: 2.539401
• Molar Refractivity: 61.6878 cm^3
• Polarizability: 22.956936 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant