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1448-98-2 molecular structure
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(2-cyanoacetyl)urea

ChemBase ID: 82167
Molecular Formular: C4H5N3O2
Molecular Mass: 127.1014
Monoisotopic Mass: 127.03817642
SMILES and InChIs

SMILES:
N(C(=O)N)C(=O)CC#N
Canonical SMILES:
NC(=O)NC(=O)CC#N
InChI:
InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)
InChIKey:
QJGRPCPCQQPZLZ-UHFFFAOYSA-N

Cite this record

CBID:82167 http://www.chembase.cn/molecule-82167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-cyanoacetyl)urea
IUPAC Traditional name
2-cyanoacetylurea
Synonyms
(CYANOACETYL)UREA
N-Carbamoyl-2-cyanoacetamide
1-(2-Cyanoacetyl)urea
Cyanoacetylurea
N-Carbamoyl-2-cyanoacetamide
氰乙酰脲
CAS Number
1448-98-2
EC Number
215-906-3
MDL Number
MFCD00007947
Beilstein Number
1705616
PubChem SID
162069286
PubChem CID
74055

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.258026  H Acceptors
H Donor LogD (pH = 5.5) -1.4325409 
LogD (pH = 7.4) -1.8011074  Log P -1.4250482 
Molar Refractivity 28.0319 cm3 Polarizability 10.553601 Å3
Polar Surface Area 95.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 215°C dec. expand Show data source
Storage Warning
Toxic/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212822 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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