5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid sodium

• ChemBase ID: 134270
• Molecular Formular: C23H16NaO11
• Molecular Mass: 491.35631
• Monoisotopic Mass: 491.05903061
• SMILES: c1cc2c(c(c1)OCC(COc1cccc3c1c(=O)cc(o3)C(=O)O)O)c(=O)cc(o2)C(=O)O.[Na]
• Canonical SMILES: OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O.[Na]
• InChI: InChI=1S/C23H16O11.Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
• InChIKey: PGJQILCRMPOZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid sodium
• IUPAC Traditional name: cromoglicic acid sodium
• Synonyms: Cromoglycate; Cromoglycic acid; Cromolyn sodium salt

Database IDs

• CAS Number: 15826-37-6
• EC Number: 239-926-7
• MDL Number: MFCD00057744
• PubChem SID: 24892251; 162228547
• PubChem CID: 16219066

CALCULATED PROPERTIES

• Acid pKa: 1.7614973
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -4.9068046
• LogD (pH = 7.4): -5.5691595
• Log P: 1.4770117
• Molar Refractivity: 114.1067 cm^3
• Polarizability: 42.95457 Å^3
• Polar Surface Area: 165.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DJ2380000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - C0399

Biochem/physiol Actions
Cromolyn blocks the release of histamine and other pro-inflammatory mediators from mast cells.