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5221-62-5 molecular structure
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(prop-2-yn-1-yl)urea

ChemBase ID: 81311
Molecular Formular: C4H6N2O
Molecular Mass: 98.10324
Monoisotopic Mass: 98.04801282
SMILES and InChIs

SMILES:
O=C(NCC#C)N
Canonical SMILES:
NC(=O)NCC#C
InChI:
InChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h1H,3H2,(H3,5,6,7)
InChIKey:
LJPYJRMMPVFEKR-UHFFFAOYSA-N

Cite this record

CBID:81311 http://www.chembase.cn/molecule-81311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(prop-2-yn-1-yl)urea
IUPAC Traditional name
prop-2-yn-1-ylurea
Synonyms
N-prop-2-ynylurea
1-(Prop-2-yn-1-yl)urea
CAS Number
5221-62-5
MDL Number
MFCD00052817
PubChem SID
162068430
PubChem CID
2777182

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.775093  H Acceptors
H Donor LogD (pH = 5.5) -0.91207474 
LogD (pH = 7.4) -0.91207474  Log P -0.91207474 
Molar Refractivity 25.6195 cm3 Polarizability 9.3891 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
129 - 131°C expand Show data source
129-131°C expand Show data source
Hydrophobicity(logP)
-0.704 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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