1,3-bis[(1,2,3-13C3)propan-2-yl]urea

• ChemBase ID: 136608
• Molecular Formular: C7H16N2O
• Molecular Mass: 150.17066903
• Monoisotopic Mass: 150.14639217
• SMILES: [13CH3][13CH]([13CH3])NC(=O)N[13CH]([13CH3])[13CH3]
• Canonical SMILES: [13CH3][13CH](NC(=O)N[13CH]([13CH3])[13CH3])[13CH3]
• InChI: InChI=1S/C7H16N2O/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: BGRWYRAHAFMIBJ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1,2,3-^1^3C₃)propan-2-yl]urea
• IUPAC Traditional name: 1,3-bis[(1,2,3-^1^3C₃)propan-2-yl]urea
• Synonyms: 1,3-Diisopropyl-13C6-urea; N,N′-Diisopropyl-13C6-urea

Database IDs

• MDL Number: MFCD20264877
• PubChem SID: 162230878
• PubChem CID: 71309943

CALCULATED PROPERTIES

• Acid pKa: 15.659614
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.63028413
• LogD (pH = 7.4): 0.63028425
• Log P: 0.63028425
• Molar Refractivity: 41.2708 cm^3
• Polarizability: 15.970419 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 150.11 by atom % calculation
• Empirical Formula (Hill Notation): 13C6CH16N2O

DETAILS

Sigma Aldrich - 741574

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.