2-(4-acetylpiperazin-1-yl)acetic Acid
Basic information
- CAS
705941-45-3- Standard SMILES
CC(=O)N1CCN(CC(=O)O)CC1- InChIKey
LOJWUWGLJZYAOE-UHFFFAOYSA-N- Molecular formula
- C8H14N2O3
- Average molar mass
- 186.21 g/mol
- Monoisotopic mass
- 186.10044231
Names & identifiers
- Preferred name
- 2-(4-acetylpiperazin-1-yl)acetic Acid
- IUPAC
- 2-(4-acetylpiperazin-1-yl)acetic acid
- English name
- (4-Acetyl-piperazin-1-yl)-acetic acid
- Molecular formula
- C8H14N2O3
- Molecular weight
- 186.21
Names & synonyms
705941-45-32-(4-acetylpiperazin-1-yl)acetic Acid(4-Acetyl-piperazin-1-yl)-acetic acid(4-acetylpiperazin-1-yl)acetic acid1-Piperazineaceticacid, 4-acetyl-MFCD04116694(4-Acetyl-piperazin-1-yl)acetic acid4-Acetyl-1-piperazineacetic acid2-(4-acetylpiperazin-1-ium-1-yl)acetateF1929-03664-Acetyl-1-piperazineacetic Acid; 1-Acetyl-4-(carboxymethyl)piperazineMLS000685987
Show more names
AKOS BB-67462-(4-acetylpiperazin-1-yl)aceticaci(4-Acetyl-piperazin-1-yl)-acetic aci
SCHEMBL791891SCHEMBL3930057CHEMBL1525302DTXSID50365999HMS2590G15SMSSF-06134812-(4-acetylpiperazinyl)acetic acidFDB94145
Database identifiers
- CAS
705941-45-3- PubChem CID
- 2050656
- DTXSID
DTXSID50365999- ChEMBL
CHEMBL1525302- EC Number
- 673-888-6
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 164 · 164 - 167°C
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Applications
Uses(4-Acetyl-Piperazin-1-yl)-Acetic Acid is a useful research chemical. It is used in the preparation of phenylpiperidines as neurokinin NK1 and NK3 antagonists for treatment of neurokinin-mediated diseases.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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