4-(2-Hydroxyethyl)-beta-oxo-1-piperazinepropanenitrile
Basic information
- CAS
15029-35-3- Standard SMILES
N#CCC(=O)N1CCN(CCO)CC1- InChIKey
AODPMINRVKXUEM-UHFFFAOYSA-N- Molecular formula
- C9H15N3O2
- Average molar mass
- 197.23 g/mol
- Monoisotopic mass
- 197.11642673
Names & identifiers
- Preferred name
- 4-(2-Hydroxyethyl)-beta-oxo-1-piperazinepropanenitrile
- IUPAC
- 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile
- English name
- 1-Piperazinepropanenitrile, 4-(2-hydroxyethyl)-β-oxo-
- Molecular formula
- C9H15N3O2
- Molecular weight
- 197.23
Names & synonyms
15029-35-33-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrileDTXSID7012231333-(4-(2-hydroxyethyl)piperazin-1-yl)-3-oxopropanenitrileRefChem:512518DTXCID0016544104-(2-Hydroxyethyl)-beta-oxo-1-piperazinepropanenitrile996-011-11-Piperazinepropanenitrile, 4-(2-hydroxyethyl)-beta-oxo-EN300-75475254-(2-Hydroxyethyl)-I(2)-oxo-1-piperazinepropanenitrile1-Piperazinepropanenitrile, 4-(2-hydroxyethyl)-β-oxo-
Database identifiers
- CAS
15029-35-3- PubChem CID
- 43592136
- DTXSID
DTXSID701223133- EC Number
- 996-011-1
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Melting point
- 84 · 84-85 °C(Solv: benzene (71-43-2))
- Boiling point
- 423.8 · 423.8±45.0 °C(Predicted)
- Density
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- pka
- -1.71 · -1.71±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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