Basic information
- CAS
10325-70-9- Standard SMILES
CC(=O)c1cncnc1- InChIKey
COTYNDRSENVEFI-UHFFFAOYSA-N- Molecular formula
- C6H6N2O
- Average molar mass
- 122.12 g/mol
- Monoisotopic mass
- 122.04801282
Names & identifiers
- Preferred name
- 1-(Pyrimidin-5-yl)ethan-1-one
- IUPAC
- 1-pyrimidin-5-ylethanone
- English name
- 1-(5-Pyrimidinyl)ethanone
- Molecular formula
- C6H6N2O
- Molecular weight
- 122.12
Names & synonyms
1-(Pyrimidin-5-yl)ethan-1-oneRefChem:428631833-078-75-Acetylpyrimidine10325-70-91-(5-Pyrimidinyl)ethanone1-(pyrimidin-5-yl)ethanone1-pyrimidin-5-ylethanoneMFCD09038477Ethanone, 1-(5-pyrimidinyl)-1-(5-Pyrimidinyl)ethanone #SCHEMBL1640391
Show more names
1-(Pyrimidin-5-yl)5-EthanoylpyriMidine5-Acetylpyrimidine 98%Ethanone,1-(5-pyrimidinyl)-1-(pyrimidine-5-yl)ethane-1-oneEthanone, 1-(5-pyrimidinyl)- (9CI)
DTXSID60341325CS-D0295SCHEMBL1897307CHEMBL5270252SCHEMBL12470945SBB065701AKOS011779966AC-6900
Database identifiers
- CAS
10325-70-9- PubChem CID
- 572308
- DTXSID
DTXSID60341325- ChEMBL
CHEMBL5270252- EC Number
- 833-078-7
- Nikkaji
- J47.417G
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 42.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 108
Physicochemical properties
- Melting point
- 87 · 87-88 °C
- Boiling point
- 70 °C · 70 °C(Press: 2 Torr)
- Density
- 1.136 · 1.136
- Flash point
- 92.1 ℃ · 92.1℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- solid
- pka
- 1.03 · 1.03±0.10(Predicted)
- color
- Pale yellow
- InChI
- InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3
- InChIKey
- COTYNDRSENVEFI-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CN=CN=C1)C
- NIST Chemistry Reference
- 5 · 5-Acetylpyrimidine(10325-70-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-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
- hs_code
- 29335990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Acetylpyrimidine is a substituted pyrimidine used in the study for prediction of relative potency of ketone protease inhibitors using molecular orbital theory.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
苏州凯达生物医药技术有限公司0512-65856968 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Related reactions
3 records
Compound notes
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