{1-[(5-Methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetic acid
Basic information
- CAS
1022919-08-9- Standard SMILES
Cc1ccc(CN2CCNC(=O)C2CC(=O)O)o1- InChIKey
WZNUTYXPWKUFMM-UHFFFAOYSA-N- Molecular formula
- C12H16N2O4
- Average molar mass
- 252.27 g/mol
- Monoisotopic mass
- 252.111007
Names & identifiers
- Preferred name
- {1-[(5-Methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetic acid
- IUPAC
- 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
- English name
- [1-(5-Methyl-furan-2-ylmethyl)-3-oxo-piperazin-2-yl]-acetic acid
- Molecular formula
- C12H16N2O4
- Molecular weight
- 252.27
Names & synonyms
1022919-08-9{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetic acid2-(1-((5-Methylfuran-2-yl)methyl)-3-oxopiperazin-2-yl)acetic acidMFCD056667582-[1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]acetic acid2-{1-[(5-METHYL-2-FURYL)METHYL]-3-OXO-2-PIPERAZINYL}ACETIC ACID(1-[(5-Methyl-2-furyl)methyl]-3-oxo-2-piperazinyl)acetic acid{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetic acid2-[1-[(5-methyl-2-furyl)methyl]-3-oxo-piperazin-2-yl]acetic acid2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetic acidMLS000100443CHEMBL1432825
Show more names
AKOS BBB/484AKOS BB/0132CHEMBRDG-BB 9026220[1-(5-Methyl-furan-2-ylmethyl)-3-oxo-piperazin-2-yl]-acetic acid2-(1-[(5-METHYLFURAN-2-YL)METHYL]-3-OXOPIPERAZIN-2-YL)ACETIC ACID{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetic acid(SALTDATA: FREE)
DTXSID40388177HMS2248B242-Piperazineacetic acid, 1-[(5-methyl-2-furanyl)methyl]-3-oxo-BBL022935SBB080062STK324144AKOS000319715AKOS017269589
Database identifiers
- CAS
1022919-08-9- PubChem CID
- 2997285
- DTXSID
DTXSID40388177- ChEMBL
CHEMBL1432825
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Boiling point
- 491.9 · 491.9±45.0 °C(Predicted)
- Density
- 1.263 · 1.263±0.06 g/cm3(Predicted)
- pka
- 3.56 · 3.56±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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