(2H4)urea

• ChemBase ID: 150957
• Molecular Formular: CH4N2O
• Molecular Mass: 60.05526
• Monoisotopic Mass: 60.03236276
• SMILES: NC(=O)N
• Canonical SMILES: NC(=O)N
• InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
• InChIKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)urea
• IUPAC Traditional name: (^2H₄)urea
• Synonyms: Urea-d4; 尿素-d4

Database IDs

• CAS Number: 1433-11-0
• EC Number: 215-857-8
• MDL Number: MFCD00044227
• PubChem SID: 162245116; 24850550
• PubChem CID: 2723980

CALCULATED PROPERTIES

• Acid pKa: 15.731965
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3638339
• LogD (pH = 7.4): -1.3638339
• Log P: -1.3638339
• Molar Refractivity: 13.1426 cm^3
• Polarizability: 5.02445 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 64.08 by atom % calculation
• Linear Formula: D2NCOND2

DETAILS

Sigma Aldrich - 176087

Packaging
5, 25 g in glass bottle