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

• ChemBase ID: 18946
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: c1(nc(CC(=O)O)cs1)Nc1cc(Cl)ccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1cccc(c1)Cl
• InChI: InChI=1S/C11H9ClN2O2S/c12-7-2-1-3-8(4-7)13-11-14-9(6-17-11)5-10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
• InChIKey: ANUTXYRPIOYFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-chlorophenyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(3-chlorophenyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: [2-(3-Chloro-phenylamino)-thiazol-4-yl]-acetic acid; {2-[(3-chlorophenyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD04035310
• PubChem SID: 160982253
• PubChem CID: 1078637

CALCULATED PROPERTIES

• Acid pKa: 4.1565013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9018189
• LogD (pH = 7.4): 0.24424453
• Log P: 3.0584774
• Molar Refractivity: 64.9663 cm^3
• Polarizability: 24.994946 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.576

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%