Basic information
- CAS
2430-46-8- Standard SMILES
CCCC1(C)COB(c2ccc(C)cc2)OC1- InChIKey
WOZGAFMPOSBQCU-UHFFFAOYSA-N- Molecular formula
- C14H21BO2
- Average molar mass
- 232.13 g/mol
- Monoisotopic mass
- 232.1634601
Overview
Tolboxane is a small molecule drug. The usage of the INN stem '-oxan(e)' in the name indicates that Tolboxane is a benzodioxane derivative. Tolboxane has a monoisotopic molecular weight of 232.16 Da.
Names & identifiers
- Preferred name
- Tolboxane
- IUPAC
- 5-methyl-2-(4-methylphenyl)-5-propyl-1,3,2-dioxaborinane
- English name
- Tolboxane
- Molecular formula
- C14H21BO2
- Molecular weight
- 232.13
Names & synonyms
Tolboxane2430-46-8ClarphorilDiossoboronoClarmilTolboxanTolboxanumTolboxane [INN:DCF]Tolboxanum [INN-Latin]TolboxanoIS 813Tolboxano [INN-Spanish]
Show more names
NSC169422NSC-1694225-methyl-2-(4-methylphenyl)-5-propyl-1,3,2-dioxaborinane1,3,2-Dioxaborinane, 5-methyl-2-(4-methylphenyl)-5-propyl-
JS 8135-Methyl-5-propyl-2-(p-tolyl)-1,3,2-dioxaborinaneNSC 169422UNII-33P8JV23L7BRN 051740033P8JV23L7TOLBOXANE [INN]2-Methyl-2-propyl-1,3-propanediol-p-methylbenzeneboronate
Database identifiers
- CAS
2430-46-8- PubChem CID
- 72134
- DTXSID
DTXSID70179035- UNII
- 33P8JV23L7
- Nikkaji
- J7.892A
Properties
Computed structural properties
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Melting point
- 54 °C · 54 °C(Solv: ethanol (64-17-5))
- Boiling point
- 335 · 335.0±21.0 °C(Predicted)
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
- FDA UNII
- 33 P8JV23L7 · 33P8JV23L7
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 705mg/kg
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
- Toxicity
- LD50 intraperitoneal in mouse: 705mg/kg
Chemistry & industry
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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