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14631-20-0 molecular structure
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N-(2-oxo-1,2-dihydropyrimidin-4-yl)acetamide

ChemBase ID: 150632
Molecular Formular: C6H7N3O2
Molecular Mass: 153.13868
Monoisotopic Mass: 153.05382648
SMILES and InChIs

SMILES:
CC(=O)Nc1cc[nH]c(=O)n1
Canonical SMILES:
CC(=O)Nc1cc[nH]c(=O)n1
InChI:
InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11)
InChIKey:
IJCKBIINTQEGLY-UHFFFAOYSA-N

Cite this record

CBID:150632 http://www.chembase.cn/molecule-150632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-oxo-1,2-dihydropyrimidin-4-yl)acetamide
IUPAC Traditional name
N-(2-oxo-1H-pyrimidin-4-yl)acetamide
Synonyms
N4-Acetylcytosine
N(4)-Acetylcytosine
N-(2-Oxo-1,2-dihydropyriMidin-4-yl)acetaMide
N4-乙酰胞嘧啶
N(4),9-乙酰胞核嘧啶
CAS Number
14631-20-0
MDL Number
MFCD00134466
Beilstein Number
138451
PubChem SID
162244793
24863528
PubChem CID
99309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.4785385  H Acceptors
H Donor LogD (pH = 5.5) -1.306167 
LogD (pH = 7.4) -1.3093208  Log P -1.3061244 
Molar Refractivity 37.3923 cm3 Polarizability 14.054937 Å3
Polar Surface Area 70.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
NaOH: soluble25 mg/mL, clear, almost colorless expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Impurities
≤1% water expand Show data source
Empirical Formula (Hill Notation)
C6H7N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 377910 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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