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

• ChemBase ID: 31218
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: c1(c(nc(s1)N)c1ccc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C11H9ClN2O2S/c12-7-3-1-6(2-4-7)10-8(5-9(15)16)17-11(13)14-10/h1-4H,5H2,(H2,13,14)(H,15,16)
• InChIKey: XCDLQBPCFGMSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01681656
• PubChem SID: 160994525
• PubChem CID: 198256

CALCULATED PROPERTIES

• Acid pKa: 4.6670732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8012848
• LogD (pH = 7.4): 0.05744137
• Log P: 2.5024319
• Molar Refractivity: 66.1008 cm^3
• Polarizability: 26.278938 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.81

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%