2-[Carboxylatomethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]azaniumyl]acetate
Basic information
- CAS
455303-00-1- Standard SMILES
O=C([O-])C[NH+](CC(=O)[O-])Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O- InChIKey
PWIGYBONXWGOQE-UHFFFAOYSA-M- Molecular formula
- C19H14NO8-
- Average molar mass
- 384.3 g/mol
- Monoisotopic mass
- 384.0719414
Names & identifiers
- Preferred name
- 2-[Carboxylatomethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]azaniumyl]acetate
- IUPAC
- 2-[carboxylatomethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]azaniumyl]acetate
- English name
- ALIZARIN COMPLEXONE DIHYDRATE, INDICATOR GRADE, PURE
- Molecular formula
- C19H17NO9
- Molecular weight
- 403.34
Names & synonyms
2-[carboxylatomethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]azaniumyl]acetateZINC03861001DTXSID404275952,2'-{[(3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]azaniumyl}diacetateizarin CompLexone dihydrateAlizarin complexone dihydrate [pure]Alizarin Complexone dihydrate Standard SolutionAlizarin Complexone dihydrate,pure,indicatorgradeALIZARIN COMPLEXONE DIHYDRATE, INDICATOR GRADE, PUREAlizarin CoMplexone dihydrate, indicator grade, pure 5GRAlizarin CoMplexone dihydrate, indicator grade, pure 1GR
Show more names
2,2'-{[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]ammonio}diacetate
Database identifiers
- CAS
455303-00-1- PubChem CID
- 7058034
- DTXSID
DTXSID40427595
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- -1
- Complexity
- 637
Physicochemical properties
- Melting point
- 180 · 180-185°C
- bulk density
- 540 kg/m3 · 540kg/m3
- storage temp.
- 15 · 15-25°C
- form
- Powder
- color
- Yellow to orange to brown
- InChI
- 1S/C19H15NO8.2H2O/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26;;/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24);2*1H2
- InChIKey
- LLNGUADXYFYGGJ-UHFFFAOYSA-N
- SMILES
- N(Cc1cc2c(c(c1O)O)C(=O)c3c(cccc3)C2=O)(CC(=O)O)CC(=O)O.O.O
- FDA UNII
- 125453 K6LV · 125453K6LV
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 5 · NA.05
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 29052900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H319-H315-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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Related reactions
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Compound notes
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