(4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 154871
• Molecular Formular: C15H29NO2S
• Molecular Mass: 287.46126
• Monoisotopic Mass: 287.19190017
• SMILES: CCCCCCCCCCCC1N[C@@H](CS1)C(=O)O
• Canonical SMILES: CCCCCCCCCCCC1SC[C@H](N1)C(=O)O
• InChI: InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/t13-,14?/m0/s1
• InChIKey: FNBSOIBCKUUVJJ-LSLKUGRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Undecylthiazolidine-4(R)-carboxylic acid; (4R)-2-Undecyl-4-thiazolidinecarboxylic acid

Database IDs

• CAS Number: 298186-80-8
• MDL Number: MFCD18425615
• PubChem SID: 162249009
• PubChem CID: 2727678

CALCULATED PROPERTIES

• Acid pKa: 3.1768713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2860518
• LogD (pH = 7.4): 2.120999
• Log P: 2.2841496
• Molar Refractivity: 81.4508 cm^3
• Polarizability: 32.731422 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL
• Apperance: white to off-white powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H29NO2S

DETAILS

Sigma Aldrich - U5760

Biochem/physiol Actions
BML-241 is a S1P3 (shingosine-1-phosphate receptor) specific antagonist. Treatment with 10 uM BML-241 results in a 40% inhibition of Ca influx in HeLa cells.