7-hydroxy-3-oxo-3H-phenoxazin-10-ium-10-olate

• ChemBase ID: 111120
• Molecular Formular: C12H7NO4
• Molecular Mass: 229.18828
• Monoisotopic Mass: 229.03750771
• SMILES: Oc1ccc2c(oc3cc(=O)ccc3[n+]2[O-])c1
• Canonical SMILES: Oc1ccc2c(c1)oc1c([n+]2[O-])ccc(=O)c1
• InChI: InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H
• InChIKey: PLXBWHJQWKZRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-oxo-3H-phenoxazin-10-ium-10-olate
• IUPAC Traditional name: resazurin
• Synonyms: RESAZURIN

Database IDs

• CAS Number: 550-82-3
• EC Number: 208-987-1
• PubChem SID: 162103022
• PubChem CID: 11077
• CHEMBL: 1616414
• Wikipedia Title: Resazurin

CALCULATED PROPERTIES

• Acid pKa: 5.8529496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2559427
• LogD (pH = 7.4): -0.049499284
• Log P: 1.4175339
• Molar Refractivity: 71.7682 cm^3
• Polarizability: 22.024633 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in water

Safety Information

• RTECS: SP7700000
• Risk Statements: R22 R36/37/38