Basic information
- CAS
6305-93-7- Standard SMILES
CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CC)c(CC)c1C- InChIKey
BPMQEODKNZPRMH-UHFFFAOYSA-N- Molecular formula
- C21H30N2O4
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.22055744
Names & identifiers
- Preferred name
- Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
- IUPAC
- ethyl 5-[(5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
- English name
- Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
- Molecular formula
- C21H30N2O4
- Molecular weight
- 374.47
Names & synonyms
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)RefChem:587173622-333-66305-93-7diethyl 5,5'-methylenebis(4-ethyl-3-methyl-1h-pyrrole-2-carboxylate)ethyl 5-[(5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate1H-Pyrrole-2-carboxylicacid, 5,5'-methylenebis[4-ethyl-3-methyl-, 2,2'-diethyl esterethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylateethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methylpyrrol-2-yl]methyl}-4-ethyl-3-met hylpyrrole-2-carboxylateNSC22708Maybridge1_001983Oprea1_306683
Show more names
diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrdiethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxDiethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate), CAS 6305-93-71H-Pyrrole-2-carboxylic acid, 5,5'-methylenebis[4-ethyl-3-methyl-, 2,2'-diethyl ester
HMS547C03DTXSID70281728CCG-45330NSC-22708STK396606AKOS000732372Diethyl 5,5 inverted exclamation marka-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)AS-87646
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 468
Physicochemical properties
- Melting point
- 128 · 128-129 °C (lit.)
- Boiling point
- 524.6 · 524.6±50.0 °C(Predicted)
- Density
- 1.126 · 1.126±0.06 g/cm3(Predicted)
- pka
- 16 · 16.00±0.50(Predicted)
- InChI
- 1S/C21H30N2O4/c1-7-14-12(5)18(20(24)26-9-3)22-16(14)11-17-15(8-2)13(6)19(23-17)21(25)27-10-4/h22-23H,7-11H2,1-6H3
- InChIKey
- BPMQEODKNZPRMH-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CC)c(CC)c1C
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
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 39 reports by companies from 2 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesDiethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate) may be used as starting reagent for the synthesis of bis-pyrrolylmethane based anion receptors.
General DescriptionDiethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate) is a heterocyclic building block.
Suppliers9 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
江西伯业医药科技有限公司027-18971341812/18971341812 18971341812 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
武汉伯业科技发展有限公司027-81625225 15377010747 · [email protected]
Aladdin Scientific[email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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