3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid

• ChemBase ID: 154827
• Molecular Formular: C9H7IO2S
• Molecular Mass: 306.12015
• Monoisotopic Mass: 305.92114846
• SMILES: c1cc(ccc1/C=C(/C(=O)O)\S)I
• Canonical SMILES: S/C(=C\c1ccc(cc1)I)/C(=O)O
• InChI: InChI=1S/C9H7IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)
• InChIKey: DJCVSFWGKYHMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid
• IUPAC Traditional name: 3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid
• Synonyms: (2Z)-3-(4-iodophenyl)-2-mercapto-2-Propenoic acid; 3-(4-iodophenyl)-2-mercapto-(Z)-2-propenoic acid; PD 150606

Database IDs

• CAS Number: 179528-45-1
• MDL Number: MFCD00949076
• PubChem SID: 162248965
• PubChem CID: 9839500

CALCULATED PROPERTIES

• Acid pKa: 3.1738496
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7747774
• LogD (pH = 7.4): -0.27062848
• Log P: 3.0598874
• Molar Refractivity: 64.5168 cm^3
• Polarizability: 24.462358 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: yellowish powder

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Toxic (T)
• Risk Statements: 25-37/38-41-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C9H7IO2S

DETAILS

Sigma Aldrich - D5946

Biochem/physiol Actions
PD 150606 is a selective; cell-permeable; non-peptide; uncompetitive calpain inhibitor.