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1562-85-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:156761 http://www.chembase.cn/molecule-156761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5λ4,10-phenoxazin-5-ylium chloride
IUPAC Traditional name
1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5λ4,10-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
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2334957  H Acceptors
H Donor LogD (pH = 5.5) -1.2374653 
LogD (pH = 7.4) -2.5864995  Log P 2.3129745 
Molar Refractivity 79.3597 cm3 Polarizability 31.365423 Å3
Polar Surface Area 107.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 601 nm expand Show data source
RTECS
SP7692000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
Grade
for microscopy expand Show data source
Compostion
Dye content, 90% expand Show data source
Empirical Formula (Hill Notation)
C15H13ClN2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 124508 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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