2-(4-fluorophenoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 253449
• Molecular Formular: C12H10FNO3S
• Molecular Mass: 267.2761032
• Monoisotopic Mass: 267.03654241
• SMILES: c1(c(nc(s1)COc1ccc(F)cc1)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)OCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H10FNO3S/c1-7-11(12(15)16)18-10(14-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: TVSJYRUIRDKGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09040512
• PubChem SID: 164309359
• PubChem CID: 16227825

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.0381036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.092593364
• LogD (pH = 7.4): -1.1339238
• Log P: 2.3361013
• Molar Refractivity: 63.5174 cm^3
• Polarizability: 24.14972 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%