Basic information
- CAS
66131-14-4- Standard SMILES
CC1(C)OC(=O)C(Br)(Br)C(=O)O1- InChIKey
HPBNIRVIOCWRDC-UHFFFAOYSA-N- Molecular formula
- C6H6Br2O4
- Average molar mass
- 301.92 g/mol
- Monoisotopic mass
- 299.86328
Overview
See other relationships...
Names & identifiers
- Preferred name
- 5,5-Dibromomeldrum's Acid
- IUPAC
- 5,5-dibromo-2,2-dimethyl-1,3-dioxane-4,6-dione
- English name
- 5,5-Dibromo-2,2-dimethyl-1,3-dioxane-4,6-dione
- Molecular formula
- C6H6Br2O4
- Molecular weight
- 301.92
Names & synonyms
5,5-Dibromomeldrum's AcidDTXSID30471860RefChem:1072126DTXCID9042267666131-14-45,5-dibromo-2,2-dimethyl-1,3-dioxane-4,6-dione13958-16-2MFCD000598085,5-Dibromo-2,2-dimethyl-4,6-dioxo-1,3-dioxane5,5-Dibromomeldrums Acid (=5,5-Dibromo-2,2-dimethyl-4,6-dioxy-1,3-dioxane)AS-73627D1710
Show more names
2,2-dimethyl-5,5-dibromo-1,3-dioxane-4,6-dioneDibromomeldrum'sAcid5,5-Dibromomoldrum's acid>98%5,5-Dibromomeldrum′s Acid, CAS 66131-14-45,5-Dibromomeldrum's Acid (=5,5-Dibromo-2,2-dimethyl-4,6-dioxy-1,3-dioxane)5,5-Dibromomeldrum'sAcid(=5,5-Dibromo-2,2-dimethyl-4,6-dioxy-1,3-dioxane)>
Cyclo-isopropylidene dibromomalonate5,5-DIBROMOMELDRUM'S ACID (5,5-DIBROMO-2,2-DIMETHYL-4,6-DIOXO-1,3-DIOXANE)cycl-Isopropylidene Dibromomalonate1,3-Dioxane-4,6-dione, 5,5-dibromo-2,2-dimethyl-FT-0619769SCHEMBL1311424HPBNIRVIOCWRDC-UHFFFAOYSA-NAKOS015912388
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 75 °C · 75°C
- Boiling point
- 382.3 · 382.3±42.0 °C(Predicted)
- Density
- 2.052 · 2.052±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- almost transparency in Methanol
- form
- powder to crystal
- color
- White to Almost white
- InChIKey
- HPBNIRVIOCWRDC-UHFFFAOYSA-N
- CAS DataBase Reference
- 66131 · 66131-14-4
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Risk Statements
- 36 · 36/37/38-36/37/39-26
- Safety Statements
- 26 · 26-36/37/39-36/37/38
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
- hs_code
- 29322090
- risk_code
- 36/37/38-36/37/39-26
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39-36/37/38
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses5,5-Dibromo-2,2-dimethyl-4,6-dione-1,3-dioxane, also known as dibromomaldomic acid, is a pharmaceutical intermediate that can be used to prepare the antifolic acid agent pemetrexed disodium.
Upstream & downstream products
Upstream raw materials
Suppliers45 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
南京诺利斯医药科技有限公司
Related reactions
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No reaction records under the current filter.
Compound notes
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