Basic information
- CAS
5442-91-1- Standard SMILES
CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C- InChIKey
DXKYHAPIBYYLJR-UHFFFAOYSA-N- Molecular formula
- C10H13NO4
- Average molar mass
- 211.21 g/mol
- Monoisotopic mass
- 211.0844579
Names & identifiers
- Preferred name
- 4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
- IUPAC
- 4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
- English name
- 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
- Molecular formula
- C10H13NO4
- Molecular weight
- 211.21
Names & synonyms
4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acidDTXSID70279620RefChem:516050DTXCID50230774818-778-25442-91-13,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 4-ethyl ester4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acidMFCD00030408Sunitinib Impurity 401H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 4-ethyl ester4-(ethoxycarbonyl)-3,5-dimethylpyrrole-2-carboxylic acid
Show more names
Sunitinib Impurity 353,5-Dimethyl-4-carbethoxypyrrole-2-carbocyEthyl 5-carboxy-2,4-dimethyl-3-pyrrolecarboxylate3,5-Dimethyl-4-carbethoxy-pyrrole-2-carboxylic acid4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate4-Ethoxycarbonyl-3,5-dimethylpyrrole-2-carboxylic acid3,5-Dimethylpyrrole-2,4-dicarboxylic acid 4-ethyl ester
NSC13427TimTec1_008373MLS000055324SCHEMBL2472447CHEMBL1479734DXKYHAPIBYYLJR-UHFFFAOYSA-NHMS1557M13HMS2182E17
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 79.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Melting point
- 202 °C · 202 °C (decomp)
- Boiling point
- 424.6 · 424.6±45.0 °C(Predicted)
- Density
- 1.262 · 1.262±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 4.81 · 4.81±0.50(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-(Ethoxycarbonyl)-3,5-dimethyl-1h-pyrrole-2-carboxylic acid
Upstream & downstream products
Downstream products
Suppliers81 total
上海康恩博医药科技有限公司17510465506 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Related reactions
6 records
Compound notes
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