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108-13-4 molecular structure
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propanediamide

ChemBase ID: 89728
Molecular Formular: C3H6N2O2
Molecular Mass: 102.09194
Monoisotopic Mass: 102.04292744
SMILES and InChIs

SMILES:
O=C(N)CC(=O)N
Canonical SMILES:
NC(=O)CC(=O)N
InChI:
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
InChIKey:
WRIRWRKPLXCTFD-UHFFFAOYSA-N

Cite this record

CBID:89728 http://www.chembase.cn/molecule-89728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propanediamide
IUPAC Traditional name
propanediamide
Synonyms
Malonic Diamide
NSC 2134
Propanediamide
Malondiamide
Malonic Acid Diamide
Malonodiamide
Malonamide
MALONAMIDE
Propane-1,3-diamide
Malonamide 98%
丙二酰胺
CAS Number
108-13-4
EC Number
203-553-8
MDL Number
MFCD00008034
Beilstein Number
1751401
PubChem SID
162076585
24882549
24847915
PubChem CID
7911

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8485365  H Acceptors
H Donor LogD (pH = 5.5) -1.9450026 
LogD (pH = 7.4) -1.945004  Log P -1.9450024 
Molar Refractivity 22.6322 cm3 Polarizability 8.810432 Å3
Polar Surface Area 86.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167-171°C expand Show data source
168-172 °C expand Show data source
172-175 °C(lit.) expand Show data source
172-175°C expand Show data source
173°C expand Show data source
Fluorescence
λex 367 nm; λem 445 nm (α-keto acid adduct) expand Show data source
λex 383 nm; λem 425 nm(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
ON9125000 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
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (N) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
for fluorescence expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH2(CONH2)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05211074 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - OR5304 external link
Reagent for fluorimetric determination of reducing carbohydrates: Anal. Chim. Acta, 108, 421 (1979).
Sigma Aldrich - 129593 external link
Packaging
100 g in poly bottle
Sigma Aldrich - 63340 external link
Application
Reagent for the fluorometric determination of reducing carbohydrates1
Toronto Research Chemicals - M158000 external link
Malonamide is used in the synthesis of malonamic acid, malonamate and malonamide derivative of some heterocyclic compounds with antiinflammatory activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Katagi T., et al.: Chem. Pharm. Bull., 33, 4878 (1985)
  • • Reagent for fluorimetric determination of reducing carbohydrates: Anal. Chim. Acta, 108, 421 (1979).
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PATENTS

PATENTS

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INTERNET

INTERNET

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