(3-Oxopiperazin-2-yl)acetic acid
Basic information
- CAS
405214-33-7- Standard SMILES
O=C(O)CC1NCCNC1=O- InChIKey
DXJIRWKIYQMFBA-UHFFFAOYSA-N- Molecular formula
- C6H10N2O3
- Average molar mass
- 158.16 g/mol
- Monoisotopic mass
- 158.06914219
Names & identifiers
- Preferred name
- (3-Oxopiperazin-2-yl)acetic acid
- IUPAC
- 2-(3-oxopiperazin-2-yl)acetic acid
- English name
- (3-oxopiperazin-2-yl)acetic acid(SALTDATA: FREE)
- Molecular formula
- C6H10N2O3
- Molecular weight
- 158.16
Names & synonyms
(3-oxopiperazin-2-yl)acetic acid405214-33-72-(3-oxopiperazin-2-yl)acetic acidMFCD042263632-PIPERAZINEACETIC ACID, 3-OXO-(3-OXO-2-PIPERAZINYL)ACETIC ACIDSDCCGMLS-0065611.P001SCHEMBL5109358DTXSID60406448DXJIRWKIYQMFBA-UHFFFAOYSA-N2-(3-oxopiperazin-2-yl)aceticacidALBB-015525
Show more names
(3-oxopiperazin-2-yl)acetic acid(SALTDATA: FREE)
SBB053345STK2173462-(3-ketopiperazin-2-yl)acetic acidAKOS000496647AKOS0160423112-(3-oxopiperazin-2-yl)ethanoic acidAB20812AB61589
Database identifiers
- CAS
405214-33-7- PubChem CID
- 4777784
- DTXSID
DTXSID60406448
Properties
Computed structural properties
- XLogP
- -3.8
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Boiling point
- 486.2 · 486.2±30.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- pka
- 3.56 · 3.56±0.10(Predicted)
- InChI
- InChI=1S/C6H10N2O3/c9-5(10)3-4-6(11)8-2-1-7-4/h4,7H,1-3H2,(H,8,11)(H,9,10)
- InChIKey
- DXJIRWKIYQMFBA-UHFFFAOYSA-N
- SMILES
- N1CCNC(=O)C1CC(O)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-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-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
Suppliers
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Related reactions
1 records
Compound notes
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