(15N2,18O)urea

• ChemBase ID: 135844
• Molecular Formular: CH4N2O
• Molecular Mass: 64.0418388
• Monoisotopic Mass: 64.03067892
• SMILES: C(=[18O])([15NH2])[15NH2]
• Canonical SMILES: [15NH2]C(=[18O])[15NH2]
• InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i2+1,3+1,4+2
• InChIKey: XSQUKJJJFZCRTK-WXMFRBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^5N₂,^1^8O)urea
• IUPAC Traditional name: (^1^5N₂,^1^8O)urea
• Synonyms: Urea-15N2,18O; 尿素-15N2,18O

Database IDs

• MDL Number: MFCD00145507
• PubChem SID: 162230115
• PubChem CID: 71309437

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

Product Information

• Isotopic Purity: 95 atom % 18O; 99 atom % 15N
• Mol. Weight: mol wt 63.93 by atom % calculation
• Linear Formula: H215NC18O15NH2

DETAILS

Sigma Aldrich - 608440

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.