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627-06-5 molecular structure
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propylurea

ChemBase ID: 86967
Molecular Formular: C4H10N2O
Molecular Mass: 102.135
Monoisotopic Mass: 102.07931295
SMILES and InChIs

SMILES:
O=C(NCCC)N
Canonical SMILES:
CCCNC(=O)N
InChI:
InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
InChIKey:
ZQZJKHIIQFPZCS-UHFFFAOYSA-N

Cite this record

CBID:86967 http://www.chembase.cn/molecule-86967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propylurea
IUPAC Traditional name
propylurea
Synonyms
N-propylurea
n-Propylurea
正丙基脲
CAS Number
627-06-5
EC Number
210-981-9
MDL Number
MFCD00014793
PubChem SID
162074083
PubChem CID
12303

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.841962  H Acceptors
H Donor LogD (pH = 5.5) -0.26082748 
LogD (pH = 7.4) -0.26082745  Log P -0.26082745 
Molar Refractivity 27.3119 cm3 Polarizability 10.468231 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
99-104°C expand Show data source
RTECS
YU151550 expand Show data source
YU1615500 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217995 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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