1-amino(2,4,5-13C3)imidazolidine-2,4-dione

• ChemBase ID: 157681
• Molecular Formular: C3H5N3O2
• Molecular Mass: 118.06866451
• Monoisotopic Mass: 118.04824093
• SMILES: [13CH2]1[13C](=O)N[13C](=O)N1N
• Canonical SMILES: O=[13C]1[13CH2]N([13C](=O)N1)N
• InChI: InChI=1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)/i1+1,2+1,3+1
• InChIKey: KVYKDNGUEZRPGJ-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino(2,4,5-^1^3C₃)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-amino(2,4,5-^1^3C₃)imidazolidine-2,4-dione
• Synonyms: AHD-13C3; 1-Amino-2,4-imidazolidinedione-13C3; 1-Amino-2,4-imidazolidinedione-13C3; 1-Aminoimidazolidin-2,4-dione-13C3; 1-Amino Hydantoin-13C3; 1-氨基-2,4-咪唑烷啉二酮-13C3

Database IDs

• CAS Number: 957509-31-8
• MDL Number: MFCD07366660
• PubChem SID: 162251818; 24860766
• PubChem CID: 16212184

CALCULATED PROPERTIES

• Acid pKa: 9.418758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7520021
• LogD (pH = 7.4): -1.7508557
• 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
• Apperance: Off-White Solid
• Melting Point: 188-190° (dec.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C3H5N3O2

DETAILS

Sigma Aldrich - 34006

Legal Information
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