1-[(1,2,3,4,5,6-13C6)cyclohexyl]-3-[(2,3,4,5,6-13C5)cyclohexyl]urea

• ChemBase ID: 136427
• Molecular Formular: C13H24N2O
• Molecular Mass: 235.26166322
• Monoisotopic Mass: 235.22576662
• SMILES: [13CH2]1[13CH2][13CH2]C([13CH2][13CH2]1)NC(=O)N[13CH]1[13CH2][13CH2][13CH2][13CH2][13CH2]1
• Canonical SMILES: O=C(N[13CH]1[13CH2][13CH2][13CH2][13CH2][13CH2]1)NC1[13CH2][13CH2][13CH2][13CH2][13CH2]1
• InChI: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1
• InChIKey: ADFXKUOMJKEIND-ODZTYCMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2,3,4,5,6-^1^3C₆)cyclohexyl]-3-[(2,3,4,5,6-^1^3C₅)cyclohexyl]urea
• IUPAC Traditional name: 1-[(1,2,3,4,5,6-^1^3C₆)cyclohexyl]-3-[(2,3,4,5,6-^1^3C₅)cyclohexyl]urea
• Synonyms: 1,3-Dicyclohexyl-13C12-urea; N,N′-Dicyclohexyl-13C12-urea

Database IDs

• MDL Number: MFCD19686982
• PubChem SID: 162230697
• PubChem CID: 71309803

CALCULATED PROPERTIES

• Acid pKa: 15.475547
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6820583
• LogD (pH = 7.4): 2.6820593
• Log P: 2.6820593
• Molar Refractivity: 64.9644 cm^3
• Polarizability: 25.558384 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-233 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 236.13 by atom % calculation
• Linear Formula: 13C6H11NHCONH13C6H11

DETAILS

Sigma Aldrich - 741582

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.