Basic information
- CAS
24539-28-4- Standard SMILES
COC(=O)C12C3C4C1C1C2C3C41C(=O)O- InChIKey
ARRJEFLYRAVFJA-UHFFFAOYSA-N- Molecular formula
- C11H10O4
- Average molar mass
- 206.19 g/mol
- Monoisotopic mass
- 206.0579088
Names & identifiers
- Preferred name
- 4-Methoxycarbonylcubanecarboxylic acid
- IUPAC
- 4-methoxycarbonylcubane-1-carboxylic acid
- English name
- 4-Methoxycarbonylcubanecarboxylic acid
- Molecular formula
- C11H10O4
- Molecular weight
- 206.19
Names & synonyms
24539-28-44-Methoxycarbonylcubanecarboxylic acid4-methoxycarbonylcubane-1-carboxylic acid4-(METHOXYCARBONYL)CUBANE-1-CARBOXYLIC ACID8-(methoxycarbonyl)cubane-1-carboxylic acidMFCD08458189NSC640885Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylicacid, 1-methyl esterSCHEMBL352326DTXSID50327274AKOS015960190SY066536
Show more names
4-Methoxycarbonylcubanecarboxylic acid >=97%4-(methoxycarbonyl)pentacyclo[4.2.0.0~2,5~.0~3,8~.0~4,7~]oct...1-Methyl pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylate(1s,2r,3s,4s,5s,6s,7r,8s)-4-(methoxycarbonyl)cubane-1-carboxylic acid
4-(Methoxycarbonyl)-1-cubanecarboxylic acidEN300-136711Rel-(1r,2R,3R,4r,5s,6S,7S,8s)-4-(methoxycarbonyl)cubane-1-carboxylic acidKS-000005PVPentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, 1-methyl ester1-carboxy-4-carbomethoxycubaneorb3176563CHEMBL2006065
Database identifiers
- CAS
24539-28-4
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Melting point
- 181 °C · 181°C
- Boiling point
- 341.5 · 341.5±42.0 °C(Predicted)
- Density
- 1.956 · 1.956
- Flash point
- 141.4 ℃ · 141.4℃
- storage temp.
- Store at room temperature
- form
- powder or crystals
- pka
- 4.24 · 4.24±0.40(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C11H10O4/c1-15-9(14)11-5-2-6(11)4-7(11)3(5)10(2,4)8(12)13/h2-7H,1H3,(H,12,13)
- InChIKey
- ARRJEFLYRAVFJA-UHFFFAOYSA-N
- SMILES
- C12(C(OC)=O)C3C4C5(C(O)=O)C3C1C5C42
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29172090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P302+P352-P280-P305+P351+P338-P261
Chemistry & industry
Applications
Uses4-Methoxycarbonylcubanecarboxylic Acid is a cubane derivative being studied for its potential to act as a benzene bioisostere.
Uses4-Methoxycarbonylcubanecarboxylic acid is a tertiary carboxylic acid that can undergo iododecarboxylation using 1,3-diiodo-5,5-dimethylhydantoin (DIH) as both reaction initiator and iodine source under irradiative conditions. This product was previously listed as BML00136.
Upstream & downstream products
Downstream products
Suppliers66 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
山东瑞博恩新材料科技有限公司15064961989 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
2 records
Compound notes
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