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

• ChemBase ID: 31220
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(c(nc(s1)N)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc(sc1CC(=O)O)N
• InChI: InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)11-9(6-10(15)16)18-12(13)14-11/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)
• InChIKey: PJZDNACVVHYXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07397462
• PubChem SID: 160994527
• PubChem CID: 6494196

CALCULATED PROPERTIES

• Acid pKa: 4.594562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9147937
• LogD (pH = 7.4): -0.8074914
• Log P: 1.6809949
• Molar Refractivity: 67.7592 cm^3
• Polarizability: 26.907543 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.174

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%