2-Acetamido-2-allylmalonic acid
Basic information
- CAS
98593-96-5- Standard SMILES
C=CCC(NC(C)=O)(C(=O)O)C(=O)O- InChIKey
ABOLLNJXLFDZSK-UHFFFAOYSA-N- Molecular formula
- C8H11NO5
- Average molar mass
- 201.18 g/mol
- Monoisotopic mass
- 201.06372245
Names & identifiers
- Preferred name
- 2-Acetamido-2-allylmalonic acid
- IUPAC
- 2-acetamido-2-prop-2-enylpropanedioic acid
- English name
- 2-Acetamido-2-allylmalonic acid
- Molecular formula
- C8H11NO5
- Molecular weight
- 201.18
Names & synonyms
2-acetamido-2-allylmalonic acid98593-96-5RefChem:462726635-535-4SCHEMBL34026492-(acetylamino)-2-allylmalonic acidAKOS024338334acetylamino-allyl-malonic acidPropanedioic acid, 2-(acetylamino)-2-(2-propen-1-yl)-
Database identifiers
- CAS
98593-96-5- PubChem CID
- 4280146
- EC Number
- 635-535-4
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 100 · 100-103 °C
- Boiling point
- 501.9 · 501.9±50.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- pka
- 2.3 · 2.30±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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Related reactions
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Compound notes
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