sodium 2-{2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 256442
• Molecular Formular: C12H9ClNNaO2S
• Molecular Mass: 289.71313
• Monoisotopic Mass: 288.99402149
• SMILES: n1c(scc1CC(=O)[O-])Cc1cc(Cl)ccc1.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1csc(n1)Cc1cccc(c1)Cl.[Na+]
• InChI: InChI=1S/C12H10ClNO2S.Na/c13-9-3-1-2-8(4-9)5-11-14-10(7-17-11)6-12(15)16;/h1-4,7H,5-6H2,(H,15,16);/q;+1/p-1
• InChIKey: YHSHCPSNQHDBAY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: sodium 2-{2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl}acetate
• Synonyms: sodium [2-(3-chlorobenzyl)-1,3-thiazol-4-yl]acetate

Database IDs

• MDL Number: MFCD10686893
• PubChem SID: 164312352
• PubChem CID: 42956622

CALCULATED PROPERTIES

• Acid pKa: 4.1232905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7638698
• LogD (pH = 7.4): 0.09410044
• Log P: 3.0103745
• Molar Refractivity: 77.0065 cm^3
• Polarizability: 25.470526 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.302

Product Information

• Purity: 95%