2-[2-(phenylamino)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 30167
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(nc(CC(=O)O)cs1)Nc1ccccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c14-10(15)6-9-7-16-11(13-9)12-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
• InChIKey: CNHWQJCDAYINJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylamino)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(phenylamino)-1,3-thiazol-4-yl]acetic acid
• Synonyms: (2-Phenylamino-thiazol-4-yl)-acetic acid; (2-anilino-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD02636964
• PubChem SID: 160993474
• PubChem CID: 839618

CALCULATED PROPERTIES

• Acid pKa: 4.3471546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4943945
• LogD (pH = 7.4): -0.22485122
• Log P: 2.4970353
• Molar Refractivity: 60.1615 cm^3
• Polarizability: 23.06454 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.947

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%