2-Acetoacetamidopyrimidine
Basic information
- CAS
709-91-1- Standard SMILES
CC(=O)CC(=O)Nc1ncccn1- InChIKey
HJCURYUYALHXRK-UHFFFAOYSA-N- Molecular formula
- C8H9N3O2
- Average molar mass
- 179.18 g/mol
- Monoisotopic mass
- 179.06947654
Names & identifiers
- Preferred name
- 2-Acetoacetamidopyrimidine
- IUPAC
- 3-oxo-N-pyrimidin-2-ylbutanamide
- English name
- Nsc67301
- Molecular formula
- C8H9N3O2
- Molecular weight
- 179.18
Names & synonyms
2-ACETOACETAMIDOPYRIMIDINERefChem:462789654-140-83-oxo-n-(pyrimidin-2-yl)butanamide709-91-13-Oxo-N-(2-pyrimidinyl)butanamide3-oxo-N-pyrimidin-2-ylbutanamideMFCD00047356N-(2-Pyrimidinyl)acetoacetamide3-oxo-N-pyrimidin-2-yl-butanamideNSC67301MLS000695169
Show more names
Butanamide, 3-oxo-N-2-pyrimidinyl-
CHEMBL1599693SCHEMBL19308408DTXSID80290200HJCURYUYALHXRK-UHFFFAOYSA-NHMS2628A07NSC-673013-Oxo-N-(2-pyrimidinyl)butanamide #AKOS005077341
Database identifiers
- CAS
709-91-1- PubChem CID
- 249238
- DTXSID
DTXSID80290200- ChEMBL
CHEMBL1599693- EC Number
- 654-140-8
- Nikkaji
- J1.402.358E
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 112 · 112-113 °C
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 10.2 · 10.20±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · 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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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