sodium 3,4,5-trihydroxy-6-[(3-oxo-3H-phenoxazin-7-yl)oxy]oxane-2-carboxylate

• ChemBase ID: 133828
• Molecular Formular: C18H14NNaO9
• Molecular Mass: 411.29483
• Monoisotopic Mass: 411.05662531
• SMILES: c1cc2nc3ccc(cc3oc2cc1=O)OC1C(C(C(C(O1)C(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: [O-]C(=O)C1OC(Oc2ccc3c(c2)oc2c(n3)ccc(=O)c2)C(C(C1O)O)O.[Na+]
• InChI: InChI=1S/C18H15NO9.Na/c20-7-1-3-9-11(5-7)27-12-6-8(2-4-10(12)19-9)26-18-15(23)13(21)14(22)16(28-18)17(24)25;/h1-6,13-16,18,21-23H,(H,24,25);/q;+1/p-1
• InChIKey: HOMUZGTVOQHXNU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,4,5-trihydroxy-6-[(3-oxo-3H-phenoxazin-7-yl)oxy]oxane-2-carboxylate
• IUPAC Traditional name: sodium 3,4,5-trihydroxy-6-[(7-oxophenoxazin-3-yl)oxy]oxane-2-carboxylate
• Synonyms: 3-Phenoxazone 7-(β-D-glucuronide); Resorufin β-D-glucuronide sodium salt

Database IDs

• CAS Number: 125440-91-7
• MDL Number: MFCD00079545
• PubChem SID: 24899358; 162228105
• PubChem CID: 44134925

CALCULATED PROPERTIES

• Acid pKa: 2.8161201
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -2.8005142
• LogD (pH = 7.4): -3.666377
• Log P: -0.17360416
• Molar Refractivity: 104.7735 cm^3
• Polarizability: 35.105984 Å^3
• Polar Surface Area: 157.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%