5-Acetylpyrimidine - CAS 10325-70-9

Catalog:	BB001062
Product Name:	5-Acetylpyrimidine
CAS:	10325-70-9
Synonyms:	1-(5-pyrimidinyl)ethanone; 1-pyrimidin-5-ylethanone

Technical Data

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Computed Properties

IUPAC Name:	1-pyrimidin-5-ylethanone
Description:	A substituted pyrimidine used in the study for prediction of relative potency of ketone protease inhibitors using molecular orbital theory.
Molecular Weight:	122.12
Molecular Formula:	C6H6N2O
Canonical SMILES:	CC(=O)C1=CN=CN=C1
InChI:	InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3
InChI Key:	COTYNDRSENVEFI-UHFFFAOYSA-N
Boiling Point:	224.5 °C at 760 mmHg
Density:	1.136 g/cm³
MDL:	MFCD09038477
LogP:	0.67920

Publication Number	Title	Priority Date
US-2021263050-A1	Volatile organic compounds as markers for cellular communication	20200226
US-2021061761-A1	Modulators of complex i	20190826
WO-2021023813-A1	5-heteroaryl-pyridin-2-amine confounds as neuropeptide ff receptor antagonists	20190806
WO-2020033944-A2	Non-polyamine based polyamine transport inhibitors and their use in the treatment of human cancers	20180810
CN-110713486-A	Pyrimidine derivative with self-assembly characteristic, preparation method and application thereof	20180712

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	108
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	122.048012819
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	122.048012819
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1