2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 17610
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: C1(=NC(CS1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CSC(=N1)c1ccccc1
• InChI: InChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
• InChIKey: HOZQYTNELGLJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid; 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD02854704
• PubChem SID: 160980917
• PubChem CID: 88327

CALCULATED PROPERTIES

• Acid pKa: 3.665989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18359293
• LogD (pH = 7.4): -1.2967823
• Log P: 2.0264192
• Molar Refractivity: 55.3969 cm^3
• Polarizability: 21.285942 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.7

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%