(18O)urea

• ChemBase ID: 135843
• Molecular Formular: CH4N2O
• Molecular Mass: 62.055021
• Monoisotopic Mass: 62.03660914
• SMILES: C(=[18O])(N)N
• Canonical SMILES: NC(=[18O])N
• InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i4+2
• InChIKey: XSQUKJJJFZCRTK-DOMIDYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^8O)urea
• IUPAC Traditional name: (^1^8O)urea
• Synonyms: Urea-18O; 尿素-18O

Database IDs

• MDL Number: MFCD00145508
• PubChem SID: 162230114
• PubChem CID: 71309436

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+2

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 95 atom % 18O
• Mol. Weight: mol wt 61.96 by atom % calculation
• Linear Formula: H2NC18ONH2

DETAILS

Sigma Aldrich - 609927

Packaging
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.