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55750-06-6 molecular structure
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1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea; bis(propanoic acid)

ChemBase ID: 145865
Molecular Formular: C25H32N6O5
Molecular Mass: 496.55878
Monoisotopic Mass: 496.24341815
SMILES and InChIs

SMILES:
CCC(=O)O.CCC(=O)O.c1cc(cc(c1)NC(=O)Nc1cccc(c1)C1=NCCN1)C1=NCCN1
Canonical SMILES:
O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1.CCC(=O)O.CCC(=O)O
InChI:
InChI=1S/C19H20N6O.2C3H6O2/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;2*1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*2H2,1H3,(H,4,5)
InChIKey:
AFGQXWSHYUHHNV-UHFFFAOYSA-N

Cite this record

CBID:145865 http://www.chembase.cn/molecule-145865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea; bis(propanoic acid)
IUPAC Traditional name
imidocarb; bis(propanoic acid)
Synonyms
N,N′-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dipropanoate
N,N′-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dipropanoate
Imidocarb dipropionate
N,N′-双[3-(4,5-二氢-1H-咪唑-2-基)苯基]脲二丙酸盐
N,N′-双[3-(4,5-二氢-1H-咪唑-2-基)苯基]脲二丙酸盐
咪多卡二丙酸盐
CAS Number
55750-06-6
EC Number
259-791-8
MDL Number
MFCD00013161
PubChem SID
162240066
24852823
24860226
PubChem CID
9983292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9983292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.377345  H Acceptors
H Donor LogD (pH = 5.5) -3.171677 
LogD (pH = 7.4) -1.8666677  Log P 1.6191132 
Molar Refractivity 103.9726 cm3 Polarizability 37.3753 Å3
Polar Surface Area 89.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C25H32N6O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 214108 external link
Packaging
10 g in glass bottle
Sigma Aldrich - 33441 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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