Diantipyrylmethane
Basic information
- CAS
1251-85-0- Standard SMILES
Cc1c(Cc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C- InChIKey
QATHNKNPUVVKHK-UHFFFAOYSA-N- Molecular formula
- C23H24N4O2
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.18992602
Names & identifiers
- Preferred name
- Diantipyrylmethane
- IUPAC
- 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
- English name
- DIANTIPYRYLMETHANE
- Molecular formula
- C23H24N4O2
- Molecular weight
- 388.46
Names & synonyms
DiantipyrylmethaneDiantipyrinylmethaneBisantipyrylmethane3H-Pyrazol-3-one, 4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-Antipyrine, 4,4'-methylenedi-EINECS 215-009-7NSC 60670DTXSID20616403H-Pyrazol-3-one, 4,4'-methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl-4,4'-Methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one)4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one]RefChem:586297
Show more names
TrichachnineTOSLAB 33092Diantipyryl MethanDIANTIPYRRYLMETHANEDi-antipyrinemethaneMethylenediantipyrine
DTXCID7033864215-009-71251-85-04,4'-Methylenediantipyrine4,4'-Methylenebis(1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one)Diantipyryl methane4,4'-DiantipyrylmethaneMFCD00003147
Database identifiers
- CAS
1251-85-0- PubChem CID
- 96229
- DTXSID
DTXSID2061640- ChEMBL
CHEMBL85233- EC Number
- 215-009-7
- Nikkaji
- J1.765E
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 47.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 682
Physicochemical properties
- Melting point
- 156 °C · 156 °C (dec.)(lit.)
- Boiling point
- 514.17 °C · 514.17°C (rough estimate)
- Density
- 1.196 · 1.1960 (rough estimate)
- bulk density
- 430 kg/m3 · 430kg/m3
- refractive index
- 1.65 · 1.6500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.431 g/l · 0.431g/l (experimental)
- pka
- 1.26 · 1.26±0.65(Predicted)
- form
- powder to crystal
- color
- White
- Water Solubility
- 439 mg/L · 439mg/L(20 ºC)
- BRN
- 59702 · 59702
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C23H24N4O2.H2O/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19;/h5-14H,15H2,1-4H3;1H2
- InChIKey
- OSBQFBKEVMIGTJ-UHFFFAOYSA-N
- SMILES
- O.CN1N(C(=O)C(CC2=C(C)N(C)N(C2=O)c3ccccc3)=C1C)c4ccccc4
- CAS DataBase Reference
- 1251 · 1251-85-0(CAS DataBase Reference)
- EPA Substance Registry System
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl- (1251-85-0)
- UNSPSC Code
- 12352115 · 12352115
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3H-Pyrazol-3-one, 4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-
3H-Pyrazol-3-one, 4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29331990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Pyrazol-3-one, 4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-: INACTIVE
Applications
UsesDiantipyrylmethane is a chromogenic agent commonly used in spectrophotometry and extraction photometry for the determination of metals such as Au(III), Ti(IV), Ir, Fe(III), Mo, Nd, U(IV), Ir, Pt, and Re. Diantipyrylmethane is a kind of biological materials or organic compounds that are widely used in life science research[1].
Upstream & downstream products
Upstream raw materials
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