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159390-20-2 molecular structure
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1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea

ChemBase ID: 151098
Molecular Formular: C13H24N2O5
Molecular Mass: 288.34006
Monoisotopic Mass: 288.16852188
SMILES and InChIs

SMILES:
CC1(OCC(O1)CNC(=O)NCC1COC(O1)(C)C)C
Canonical SMILES:
O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C
InChI:
InChI=1S/C13H24N2O5/c1-12(2)17-7-9(19-12)5-14-11(16)15-6-10-8-18-13(3,4)20-10/h9-10H,5-8H2,1-4H3,(H2,14,15,16)
InChIKey:
RPNILTMIKUTCIE-UHFFFAOYSA-N

Cite this record

CBID:151098 http://www.chembase.cn/molecule-151098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
IUPAC Traditional name
1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
Synonyms
1,3-Bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
1,3-双[(2,2-二甲基-1,3-二氧戊环-4-基)甲基]脲
CAS Number
159390-20-2
MDL Number
MFCD02093624
PubChem SID
24871945
162245256
PubChem CID
4452237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
484377 external link Add to cart Please log in.
Data Source Data ID
PubChem 4452237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.869289  H Acceptors
H Donor LogD (pH = 5.5) -0.15250647 
LogD (pH = 7.4) -0.15250643  Log P -0.15250641 
Molar Refractivity 71.8596 cm3 Polarizability 28.44674 Å3
Polar Surface Area 78.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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German water hazard class
3 expand Show data source
Empirical Formula (Hill Notation)
C13H24N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 484377 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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