9-carboxy-6,7-dihydroxy-N,N-dimethyl-3H-phenoxazin-3-iminium chloride

• ChemBase ID: 295265
• Molecular Formular: C15H13ClN2O5
• Molecular Mass: 336.72712
• Monoisotopic Mass: 336.05129921
• SMILES: C[N+](=c1ccc2nc3c(cc(c(c3oc2c1)O)O)C(=O)O)C.[Cl-]
• Canonical SMILES: Oc1cc(C(=O)O)c2c(c1O)oc1c(n2)ccc(=[N+](C)C)c1.[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,(H2,16,19,20,21);1H
• InChIKey: LQCYOANSIWHRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-carboxy-6,7-dihydroxy-N,N-dimethyl-3H-phenoxazin-3-iminium chloride
• IUPAC Traditional name: 9-carboxy-6,7-dihydroxy-N,N-dimethylphenoxazin-3-iminium chloride
• Synonyms: C.I. 51030; Mordant blue 10; Gallocyanine; 花菁

Database IDs

• CAS Number: 1562-85-2
• EC Number: 216-345-7
• MDL Number: MFCD00011926
• Beilstein Number: 307454
• Merck Index: 144355
• PubChem SID: 180680796
• PubChem CID: 73801

CALCULATED PROPERTIES

• Acid pKa: 3.7549703
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3861825
• LogD (pH = 7.4): -1.4529039
• Log P: -2.1519217
• Molar Refractivity: 94.2271 cm^3
• Polarizability: 29.140484 Å^3
• Polar Surface Area: 102.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SP7692000
• European Hazard Symbols: X
• Risk Statements: 20/22
• Safety Statements: 9-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332
• GHS Precautionary statements: P261-P301+P310-P321-P304+P340-P405-P501A