1-carbamoyl-7-(diethylamino)-3,4-dihydroxy-5λ4,10-phenoxazin-5-ylium chloride

• ChemBase ID: 149123
• Molecular Formular: C17H18ClN3O4
• Molecular Mass: 363.79552
• Monoisotopic Mass: 363.09858375
• SMILES: CCN(CC)c1ccc2c(c1)[o+]c1c(n2)c(cc(c1O)O)C(=O)N.[Cl-]
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c1c(n2)c(cc(c1O)O)C(=O)N)CC.[Cl-]
• InChI: InChI=1S/C17H17N3O4.ClH/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22;/h5-8H,3-4H2,1-2H3,(H3-,18,19,21,22,23);1H
• InChIKey: VXAFJUDTZSMEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoyl-7-(diethylamino)-3,4-dihydroxy-5λ^4,10-phenoxazin-5-ylium chloride
• IUPAC Traditional name: 1-carbamoyl-7-(diethylamino)-3,4-dihydroxy-5λ^4,10-phenoxazin-5-ylium chloride
• Synonyms: Mordant Blue 14; Celestine blue

Database IDs

• CAS Number: 1562-90-9
• EC Number: 216-346-2
• MDL Number: MFCD00011927
• Beilstein Number: 3830911
• PubChem SID: 24852395; 162243291
• PubChem CID: 54684697
• Color Index Number: 51050

CALCULATED PROPERTIES

• Acid pKa: 3.9450066
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.230388
• LogD (pH = 7.4): 0.752865
• Log P: 2.6344905
• Molar Refractivity: 90.6791 cm^3
• Polarizability: 35.545647 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-230 °C
• Absorption Wavelength: λmax 642 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C17H18ClN3O4

DETAILS

Sigma Aldrich - 206342

Application
May be substituted for hematoxylin in hematoxylin and eosin procedures.
Packaging
5, 25 g in glass bottle