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557-11-9 molecular structure
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(prop-2-en-1-yl)urea

ChemBase ID: 102162
Molecular Formular: C4H8N2O
Molecular Mass: 100.11912
Monoisotopic Mass: 100.06366289
SMILES and InChIs

SMILES:
NC(=O)NCC=C
Canonical SMILES:
NC(=O)NCC=C
InChI:
InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChIKey:
VPJDULFXCAQHRC-UHFFFAOYSA-N

Cite this record

CBID:102162 http://www.chembase.cn/molecule-102162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(prop-2-en-1-yl)urea
IUPAC Traditional name
urea, 2-propenyl-
Synonyms
1-allylurea
Allyl carbamide
ALLYLUREA
N-Allylurea
N-烯丙基脲
CAS Number
557-11-9
EC Number
209-157-1
MDL Number
MFCD00007954
Beilstein Number
1745068
PubChem SID
24890802
162088636
PubChem CID
11181

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.60211  H Acceptors
H Donor LogD (pH = 5.5) -0.40890798 
LogD (pH = 7.4) -0.40890798  Log P -0.40890798 
Molar Refractivity 27.202 cm3 Polarizability 10.21989 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-86 °C(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
YR7875000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-37 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~85% (HPLC) expand Show data source
95% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH2=CHCH2NHCONH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209314 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100418 external link
Crystalline
Sigma Aldrich - A36808 external link
Packaging
25, 250 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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