Caracemide
Basic information
- CAS
81424-67-1- Standard SMILES
CNC(=O)ON(C(C)=O)C(=O)NC- InChIKey
JURAJLFHWXNPHG-UHFFFAOYSA-N- Molecular formula
- C6H11N3O4
- Average molar mass
- 189.17 g/mol
- Monoisotopic mass
- 189.07495584
Overview
Caracemide is a small molecule drug. Caracemide has a monoisotopic molecular weight of 189.07 Da.
Names & identifiers
- Preferred name
- Caracemide
- IUPAC
- [acetyl(methylcarbamoyl)amino] N-methylcarbamate
- English name
- Caracemide
- Molecular formula
- C6H11N3O4
- Molecular weight
- 189.17
Names & synonyms
Caracemide81424-67-1NSC-253272NSC253272N-Acetyl-N-(methylcarbamoyloxy)-N'-methylureaDTXSID00231099H74F6J185AACETAMIDE, N-((METHYLAMINO)CARBONYL)-N-(((METHYLAMINO)CARBONYL)OXY)-Acetamide, N-[(methylamino)carbonyl]-N-[[(methylamino)carbonyl]oxy]-RefChem:123348DTXCID50153590Caracemida
Show more names
Caracemide, 10 mM in DMSOhydroxamic,Bacterial,anticancer,Escherichia,reductase,inhibit,methylisocyanate,toxicity,Inhibitor,coli,DNA/RNA Synthesis,NSC 253272,NSC253272,ribonucleotide,Caracemide,CNS,MIC
N-(Methylcarbamoyl)-N-((methylcarbamoyl)oxy)acetamide[acetyl(methylcarbamoyl)amino] N-methylcarbamateN-(METHYLCARBAMOYL)ACETAMIDO N-METHYLCARBAMATEN-Acetyl-N,O-bis(methylcarbamoyl)hydroxylamineN-((Methylamino)carbonyl)-N-(((methylamino)carbonyl)oxy)acetamideCaracemide (USAN)CARACEMIDE [USAN]Caracemidum [Latin]
Database identifiers
- CAS
81424-67-1- PubChem CID
- 54747
- DTXSID
DTXSID00231099- ChEMBL
CHEMBL9116- UNII
- H74F6J185A
- Nikkaji
- J264.603J
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 228
Experimental & physicochemical properties
Solubility
H2O > 76 (mg/mL)
Methanol > 100 (mg/mL)
Chloroform > 100 (mg/mL)
Stability/Shelf Life
Bulk: The half life at 45 °C is estimated at 8 weeks and the time for 10% decomposition is 2 weeks. The compound is stable at room temperature for 4 weeks (HPLC). Solution: A 50 mg/mL solution in water at room temperature showed 5% decomposition after 4 hours and 17% decomposition after 24 hours (HPLC).
Physicochemical properties
- Melting point
- 122.25 °C · 122.25°C
- Boiling point
- 324.41 °C · 324.41°C (rough estimate)
- Density
- 1.4204 · 1.4204 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 11.18 · 11.18±0.46(Predicted)
- form
- Solid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Toxicity Data
Mouse(po): LD50: 388 mg/kg
Mouse(ip): L50:D 167 mg/kg
Mouse(iv): LD50: 238 mg/kg
Chemistry & industry
Applications
UsesAntineoplastic.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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