5-(Pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
Basic information
- CAS
400750-49-4- Standard SMILES
O=C(O)c1ccc(CN2CCCC2)o1- InChIKey
XMFACEUEFDPCDJ-UHFFFAOYSA-N- Molecular formula
- C10H13NO3
- Average molar mass
- 195.21 g/mol
- Monoisotopic mass
- 195.08954328
Names & identifiers
- Preferred name
- 5-(Pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
- IUPAC
- 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
- English name
- 5-PYRROLIDIN-1-YLMETHYL-FURAN-2-CARBOXYLIC ACID
- Molecular formula
- C10H13NO3
- Molecular weight
- 195.22
Names & synonyms
400750-49-45-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid5-Pyrrolidin-1-ylmethyl-furan-2-carboxylic acid5-(pyrrolidin-1-ylmethyl)-2-furoic acid5-[(Pyrrolidin-1-yl)methyl]furan-2-carboxylic acid5-(pyrrolidinylmethyl)furan-2-carboxylic acidMFCD018212332-Furancarboxylic acid,5-(1-pyrrolidinylmethyl)-BAS 101570485-pyrrolidin-1-ylmethylfuran-2-carboxylic acidOprea1_017284Oprea1_317930
Show more names
AKOS B020837AKOS MSC-0580CHEMBRDG-BB 7049370ART-CHEM-BB B020837TIMTEC-BB SBB0056115-(pyrrolidin-1-ium-1-ylmethyl)-2-furoate5-(pyrrolidin-1-ylmethyl)-2-furoic acid 1HCl
SCHEMBL546627DTXSID10355573SBB005611STK298713AKOS000103083SB612805-(1-pyrrolidinylmethyl)-2-furoic acidDB-049528
Database identifiers
- CAS
400750-49-4- PubChem CID
- 806441
- DTXSID
DTXSID10355573
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Boiling point
- 325 · 325.0±32.0 °C(Predicted)
- Density
- 1.272 · 1.272±0.06 g/cm3(Predicted)
- pka
- 2.93 · 2.93±0.10(Predicted)
- CAS DataBase Reference
- 400750 · 400750-49-4(CAS DataBase Reference)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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