1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5λ4,10-phenoxazin-5-ylium chloride

• ChemBase ID: 156761
• Molecular Formular: C15H13ClN2O5
• Molecular Mass: 336.72712
• Monoisotopic Mass: 336.05129921
• SMILES: CN(C)c1ccc2c(c1)[o+]c1c(n2)c(cc(c1O)O)C(=O)O.[Cl-]
• Canonical SMILES: Oc1cc(C(=O)O)c2c(c1O)[o+]c1c(n2)ccc(c1)N(C)C.[Cl-]
• InChI: InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6H,1-2H3,(H2-,16,18,19,20,21);1H
• InChIKey: ADAUKUOAOMLVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5λ^4,10-phenoxazin-5-ylium chloride
• IUPAC Traditional name: 1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5λ^4,10-phenoxazin-5-ylium chloride
• Synonyms: 7-Dimethylamino-4-hydroxy-3-oxo-phenoxazine-1-carboxylic acid; Gallocyanine; 1-Carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium chloride

Database IDs

• CAS Number: 1562-85-2
• EC Number: 216-345-7
• MDL Number: MFCD00011926
• Beilstein Number: 307454
• PubChem SID: 24847615; 162250898
• PubChem CID: 73801
• Color Index Number: 51030

CALCULATED PROPERTIES

• Acid pKa: 2.2334957
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2374653
• LogD (pH = 7.4): -2.5864995
• Log P: 2.3129745
• Molar Refractivity: 79.3597 cm^3
• Polarizability: 31.365423 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 601 nm

Safety Information

• RTECS: SP7692000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Grade: for microscopy
• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C15H13ClN2O5

DETAILS

Sigma Aldrich - 124508

Packaging
10 g in glass bottle