2-amino-1-(2H3)methyl-4,5-dihydro-1H-imidazol-4-one

• ChemBase ID: 146246
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: CN1CC(=O)N=C1N
• Canonical SMILES: O=C1N=C(N(C1)C)N
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
• InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(^2H₃)methyl-4,5-dihydro-1H-imidazol-4-one
• IUPAC Traditional name: 2-amino-1-(^2H₃)methyl-5H-imidazol-4-one
• Synonyms: 4-Amidinosarcosine-d3 (methyl-d3); Creatinine-(methyl-d3); 肌氨酸酐-d3 (甲基-d3); 肌酸酐-(甲基-d3)

Database IDs

• CAS Number: 143827-20-7
• MDL Number: MFCD00190410
• PubChem SID: 24872075; 162240445
• PubChem CID: 12205443

CALCULATED PROPERTIES

• Acid pKa: 5.9661527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5927732
• LogD (pH = 7.4): -2.8975937
• 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

Physical Property

• Melting Point: 255 °C (dec.)(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.08 by atom % calculation
• Empirical Formula (Hill Notation): C4D3H4N3O

DETAILS

Sigma Aldrich - 485446

Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.