bis(2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one); dichlorozinc

• ChemBase ID: 102381
• Molecular Formular: C8H14Cl2N6O2Zn
• Molecular Mass: 362.52176
• Monoisotopic Mass: 359.98467108
• SMILES: CN1CC(=O)N=C1N.CN1CC(=O)N=C1N.Cl[Zn]Cl
• Canonical SMILES: O=C1N=C(N(C1)C)N.O=C1N=C(N(C1)C)N.Cl[Zn]Cl
• InChI: InChI=1S/2C4H7N3O.2ClH.Zn/c2*1-7-2-3(8)6-4(7)5;;;/h2*2H2,1H3,(H2,5,6,8);2*1H;/q;;;;+2/p-2
• InChIKey: SDBNHMFCQJHUNL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one); dichlorozinc
• IUPAC Traditional name: 2-amino-3-methyl-4H-imidazol-5-one; creatinine; zinc chloride
• Synonyms: 2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one; 2-Amino-1-methyl-4-imidazolidinone; 1-Methylhydantoin-2-imide; 1-Methylglycocyamidine; 2-Imino-N-methylhydantoin; 2-Imino-1-methylimidazolidin-4-one; CREATININE ZINC CHLORIDE

Database IDs

• CAS Number: 62708-52-5
• PubChem SID: 162088426
• PubChem CID: 44134640

CALCULATED PROPERTIES

• Acid pKa: 5.580589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7336907
• LogD (pH = 7.4): -3.258215
• Log P: -1.4594195
• Molar Refractivity: 28.32 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Flammable (F); Nature polluting (N)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:15-17-58
• Safety Statements: S:7/8-61
• Emergency Response Guidebook(ERG) Number: 171

DETAILS

MP Biomedicals - 02101424

Zinc Chloride
Crystalline