Basic information
- CAS
13889-98-0- Standard SMILES
CC(=O)N1CCNCC1- InChIKey
PKDPUENCROCRCH-UHFFFAOYSA-N- Molecular formula
- C6H12N2O
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.09496301
Names & identifiers
- Preferred name
- 1-Acetylpiperazine
- IUPAC
- 1-piperazin-1-ylethanone
- English name
- 1-Acetylpiperazine
- Molecular formula
- C6H12N2O
- Molecular weight
- 128.17
Names & synonyms
1-Acetylpiperazine13889-98-0EINECS 237-659-0DTXSID80160833NSC 39649RefChem:429034DTXCID1083324237-659-0N-Acetylpiperazine1-(piperazin-1-yl)ethan-1-one1-(piperazin-1-yl)ethanone1-piperazin-1-ylethanone
Show more names
1-AcetyLAKOS BB-5737N-aetylpiperazineN-ACETY PIPERAZINEn-acetyl ptperazine1-Piperazinoethanone
Ethanone, 1-(1-piperazinyl)-Piperazine, 1-acetyl-MFCD00058676acetylpiperazine1-piperazin-1-yl-ethanoneA64RRE6QT5NSC-39649n-acetyl piperazine
Database identifiers
- CAS
13889-98-0- PubChem CID
- 83795
- DTXSID
DTXSID80160833- ChEMBL
CHEMBL2448844- ChEBI
CHEBI:194598- UNII
- A64RRE6QT5
- EC Number
- 237-659-0
- Nikkaji
- J280.364J
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
Dissociation Constants7.9
Physicochemical properties
- Melting point
- 31 · 31-34 °C (lit.)
- Boiling point
- 127 °C · 127 °C
- Density
- 1.0754 · 1.0754 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 1 g/10 · methanol: soluble1g/10 mL, clear, colorless to faintly greenish-yellow
- pka
- 8.5 · 8.50±0.10(Predicted)
- form
- Liquid After Melting
- color
- Clear light yellow
- Water Solubility
- 210 g/L · Soluble in water 210 g/L (20°C).
- Sensitive
- Hygroscopic
- BRN
- 112220 · 112220
- InChI
- InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
- InChIKey
- PKDPUENCROCRCH-UHFFFAOYSA-N
- SMILES
- C(=O)(N1CCNCC1)C
- CAS DataBase Reference
- 13889 · 13889-98-0(CAS DataBase Reference)
- FDA UNII
- 64 RRE6QT5 · A64RRE6QT5
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H334-H335
- Precautionary statements
- 261 · P261-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338-P342+P311
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38-36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- F
- 3 · 3-10-34
- Hazard Note
- Irritant
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (17.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 63 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (98.4%)；STOT SE 3 (17.5%)
Safety data
- F
- 3-10-34
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/38-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H314-H334-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338-P342+P311
Chemistry & industry
Applications
Uses1-Acetylpiperazine may be used in the synthesis of series of 7-alkoxyl substituted indolizinoquinoline-5,12-dione derivatives and 2-substituted-N-(naphth-1-ylmethyl)-pyrimidin-4-amines and 2-substituted-N-benzhydrylpyrimidin-4-amines.
General DescriptionInfrared and Raman spectra of 1-acetylpiperazine have been recorded in the region of 4000-40cm-1.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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Additional notes
DefinitionChEBI: 1-Acetylpiperazine is a member of phytanoyl-CoAs.
Related reactions
609 records
Compound notes
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