sodium 4-phenyl-1,3-thiazole-2-carboxylate hydrate

• ChemBase ID: 257266
• Molecular Formular: C10H8NNaO3S
• Molecular Mass: 245.23019
• Monoisotopic Mass: 245.0122584
• SMILES: n1c(scc1c1ccccc1)C(=O)[O-].[Na+].O
• Canonical SMILES: [O-]C(=O)c1scc(n1)c1ccccc1.O.[Na+]
• InChI: InChI=1S/C10H7NO2S.Na.H2O/c12-10(13)9-11-8(6-14-9)7-4-2-1-3-5-7;;/h1-6H,(H,12,13);;1H2/q;+1;/p-1
• InChIKey: IFFMHIIOKXBWEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-phenyl-1,3-thiazole-2-carboxylate hydrate
• IUPAC Traditional name: sodium 4-phenyl-1,3-thiazole-2-carboxylate hydrate
• Synonyms: sodium 4-phenyl-1,3-thiazole-2-carboxylate hydrate

Database IDs

• MDL Number: MFCD11099640
• PubChem SID: 164313176
• PubChem CID: 43810694

CALCULATED PROPERTIES

• Acid pKa: 2.95035
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19238664
• LogD (pH = 7.4): -0.7799842
• Log P: 2.700242
• Molar Refractivity: 63.6011 cm^3
• Polarizability: 21.286623 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -1.673

Product Information

• Purity: 95%