2-[2-amino-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 118749
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: c1(c(nc(s1)N)c1ccc(Oc2ccccc2)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)Oc1ccccc1)N
• InChI: InChI=1S/C17H14N2O3S/c18-17-19-16(14(23-17)10-15(20)21)11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19)(H,20,21)
• InChIKey: CEXYRFGDYHMRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-amino-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [2-Amino-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid

Database IDs

• MDL Number: MFCD08052635
• PubChem SID: 162098520
• PubChem CID: 16462823

CALCULATED PROPERTIES

• Acid pKa: 3.464875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5050068
• LogD (pH = 7.4): 0.7978621
• Log P: 3.3068945
• Molar Refractivity: 87.5368 cm^3
• Polarizability: 34.696114 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.828

Product Information

• Purity: 95+%