propanediamide

• ChemBase ID: 89728
• Molecular Formular: C3H6N2O2
• Molecular Mass: 102.09194
• Monoisotopic Mass: 102.04292744
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 108-13-4
• EC Number: 203-553-8
• MDL Number: MFCD00008034
• Beilstein Number: 1751401
• PubChem SID: 24847915; 162076585; 24882549
• PubChem CID: 7911

CALCULATED PROPERTIES

• Acid pKa: 12.8485365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9450026
• LogD (pH = 7.4): -1.945004
• Log P: -1.9450024
• Molar Refractivity: 22.6322 cm^3
• Polarizability: 8.810432 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171°C; 168-172 °C; 172-175 °C(lit.); 172-175°C; 173°C
• Fluorescence: λex 367 nm; λem 445 nm (α-keto acid adduct); λex 383 nm; λem 425 nm(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: ON9125000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (N); 97%; 98%
• Grade: for fluorescence; purum
• Linear Formula: CH2(CONH2)2

DETAILS

MP Biomedicals - 05211074

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR5304

Reagent for fluorimetric determination of reducing carbohydrates: Anal. Chim. Acta, 108, 421 (1979).

Sigma Aldrich - 129593

Packaging
100 g in poly bottle

Sigma Aldrich - 63340

Application
Reagent for the fluorometric determination of reducing carbohydrates1

Toronto Research Chemicals - M158000

Malonamide is used in the synthesis of malonamic acid, malonamate and malonamide derivative of some heterocyclic compounds with antiinflammatory activity.

REFERENCES

• Katagi T., et al.: Chem. Pharm. Bull., 33, 4878 (1985)
• Reagent for fluorimetric determination of reducing carbohydrates: Anal. Chim. Acta, 108, 421 (1979).