1-aminoimidazolidine-2,4-dione hydrochloride

• ChemBase ID: 77137
• Molecular Formular: C3H6ClN3O2
• Molecular Mass: 151.55164
• Monoisotopic Mass: 151.01485413
• SMILES: N1C(=O)N(CC1=O)N.Cl
• Canonical SMILES: O=C1CN(C(=O)N1)N.Cl
• InChI: InChI=1S/C3H5N3O2.ClH/c4-6-1-2(7)5-3(6)8;/h1,4H2,(H,5,7,8);1H
• InChIKey: WEOHANUVLKERQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminoimidazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: 1-aminoimidazolidine-2,4-dione hydrochloride
• Synonyms: 1-Aminoimidazolidin-2,4-dione; AHD HCl; 1-Amino Hydantoin Hydrochloride; 1-aminoimidazolidine-2,4-dione hydrochloride; 1-Amino-2,4-imidazolidinedione hydrochloride; 1-Aminohydantoin hydrochloride; 1-Aminoimidazoline-2,4-dione hydrochloride; 1-Aminohydantoin hydrochloride; 1-氨基海因 盐酸盐

Database IDs

• CAS Number: 2827-56-7
• MDL Number: MFCD02181047
• Beilstein Number: 3699376
• PubChem SID: 24878865; 162042011; 24860392
• PubChem CID: 12472963

CALCULATED PROPERTIES

• Acid pKa: 8.418762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7524755
• LogD (pH = 7.4): -1.786018
• Log P: -1.7466961
• Molar Refractivity: 25.5302 cm^3
• Polarizability: 9.555252 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow to Light Beige Solid
• Melting Point: 155 - 157°C; 188-190° (dec.); 201-205 °C(lit.); 201-205°C
• Hydrophobicity(logP): -1.889

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Grade: VETRANAL™, analytical standard
• Salt Data: HCl
• Empirical Formula (Hill Notation): C3H5N3O2 · HCl

DETAILS

Sigma Aldrich - 545953

Packaging
5, 25 g in glass bottle
Application
Reactant for synthesis of: Ectoparasiticidal drugs1 Skeletal muscle relaxants2Reactant for: Suzuki-Miyaura coupling3 Lymphoid specific tryosine phosphatase inhibitor4 Proteasome inhibition by peptide semicarbazones5

Sigma Aldrich - 33655

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A611090

A metabolite of Nitrofuran.

REFERENCES

• Tribalat, L., et al.: Anal. Bioanal. Chem., 386, 2168 (2006)
• Chu, P., et al.: J. Agric. Food Chem., 55, 2129 (2006)