4-[(Diethylamino)methyl]-5-ethyl-2-furoic acid
Basic information
- CAS
844882-34-4- Standard SMILES
CCc1oc(C(=O)O)cc1CN(CC)CC- InChIKey
MMXNBMVJYDEHTF-UHFFFAOYSA-N- Molecular formula
- C12H19NO3
- Average molar mass
- 225.28 g/mol
- Monoisotopic mass
- 225.13649347
Names & identifiers
- Preferred name
- 4-[(Diethylamino)methyl]-5-ethyl-2-furoic acid
- IUPAC
- 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid
- English name
- CHEMBRDG-BB 9071724
- Molecular formula
- C12H19NO3
- Molecular weight
- 225.28
Names & synonyms
844882-34-44-[(DIETHYLAMINO)METHYL]-5-ETHYL-2-FUROIC ACID4-((Diethylamino)methyl)-5-ethylfuran-2-carboxylic acid4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acidSBB0115434-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acidHMS1374F14ChemDiv2_001884CHEMBL1619050DTXSID90349455MMXNBMVJYDEHTF-UHFFFAOYSA-NSTK661898
Show more names
TIMTEC-BB SBB011543CHEMBRDG-BB 90717244-DIETHYLAMINOMETHYL-5-ETHYL-FURAN-2-CARBOXYLIC ACID2-Furancarboxylic acid, 4-[(diethylamino)methyl]-5-ethyl-4-[(diethylamino)methyl]-5-ethyl-2-furoic acid(SALTDATA: HCl)
AKOS000303088CCG-120328SB61573ST41120574-((Diethylamino)methyl)-5-ethylfuran-2-carboxylicacid4-(diethylaminomethyl)-5-ethyl-furan-2-carboxylic acidFuran-2-carboxylic acid, 4-diethylaminomethyl-5-ethyl-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid--hydrogen chloride (1/1)
Database identifiers
- CAS
844882-34-4- PubChem CID
- 648280
- DTXSID
DTXSID90349455- ChEMBL
CHEMBL1619050
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 318.5 · 318.5±42.0 °C(Predicted)
- Density
- 1.087 · 1.087±0.06 g/cm3(Predicted)
- pka
- 3.19 · 3.19±0.16(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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