Basic information
- CAS
128-95-0- Standard SMILES
Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O- InChIKey
FBMQNRKSAWNXBT-UHFFFAOYSA-N- Molecular formula
- C14H10N2O2
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.07422757
Names & identifiers
- Preferred name
- Disperse Violet 1
- IUPAC
- 1,4-diaminoanthracene-9,10-dione
- English name
- 1,4-Diamino anthraquinone
- Molecular formula
- C14H10N2O2
- Molecular weight
- 238.24
Names & synonyms
Show more names
Database identifiers
- CAS
128-95-0、71775-54-7- PubChem CID
- 31420
- DTXSID
DTXSID2041252- ChEMBL
CHEMBL86771- UNII
- N21HDQ0TKN
- EC Number
- 204-922-6、615-398-7
- Nikkaji
- J3.264F、J710.752H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 265 · 265-269 °C(lit.)
- Boiling point
- 380.84 °C · 380.84°C (rough estimate)
- Density
- 1.44 g/cm3 · 1.44 g/cm3 (20℃)
- vapor pressure
- 1 hPa · <1 hPa (25 °C)
- refractive index
- 1.65 · 1.6500 (estimate)
- Flash point
- 340 °C · 340 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Soluble in benzene, pyridine, the difficulties, slightly soluble in hot aniline acetate, ethanol.
- pka
- 1.17 · 1.17±0.20(Predicted)
- form
- Solid
- color
- Dark Violet to Black
- PH
- 7 · 7 (H2O, 20℃)
- Water Solubility
- 228.7 ug/L · 228.7ug/L(25 ºC)
- BRN
- 2216556 · 2216556
- Henry's Law Constant
- 2.1 · 2.1×104 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Stability
- Light Sensitive
- Cosmetics Ingredients Functions
- COLORANTHAIR DYEING
- Cosmetic Ingredient Review (CIR)
- 1 · 1,4-Diamino anthraquinone (128-95-0)
- InChI
- 1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2
- InChIKey
- FBMQNRKSAWNXBT-UHFFFAOYSA-N
- SMILES
- Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12
- LogP
- 3 · 3.000
- CAS DataBase Reference
- 128 · 128-95-0(CAS DataBase Reference)
- EWG's Food Scores
- 3 · 3-6
- FDA UNII
- 21 HDQ0TKN · N21HDQ0TKN
- NIST Chemistry Reference
- 1 · 1,4-Diaminoanthraquinone(128-95-0)
- EPA Substance Registry System
- 1 · 1,4-Diaminoanthraquinone (128-95-0)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P362+P364
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-36/37
- WGK Germany
- 2 · 2
- RTECS
- 6300000 · CB6300000
- Autoignition Temperature
- 400 °C · >400 °C
- TSCA
- TSCA listed
- HS Code
- 29223990 · 29223990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Skin Sens. 1
- Toxicity
- 50 orally · LD50 orally in Rabbit: 5790 mg/kg
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CB6300000
- hs_code
- 29223990
- Toxicity
- LD50 orally in Rabbit: 5790 mg/kg
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Autoignition Temperature
- >400 °C
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P362+P364
Chemistry & industry
Applications
UsesAs an anthraquinone derivative, 1,4-Diamino anthraquinone is a potent and selective protein kinase CK1 delta inhibitor. Studies suggest that it has potential solar cell applications. 1,4-Diamino anthraquinone can be used in studies as a potential competitive non-peptidic inhibitor of HIV-1 proteinase.
UsesUse as the intermediate of synthetic dyes. Use anthraquinone reductive dyes and dispersal dyes and acid dyes and intermediates. Itself to disperse dyestuffs purple. 1,4-Diaminoanthraquinone oxidized with different metal atoms gives rise to conducting coordination polymers consisting of difunctional ligand molecules linked by metal atoms. 1, 4-diaminoanthraquinone has solar cell applications. A hybrid Si/poly (1, 4-diaminoanthraquinone) photoconductive diode for optical sensor applications. Acts as the sequential incorporation of the mediator in electrochemical sensing of glucose on a gold electrode.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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