1,3-bis(propan-2-yl)urea

• ChemBase ID: 167937
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: C(NC(=O)NC(C)C)(C)C
• Canonical SMILES: CC(NC(=O)NC(C)C)C
• InChI: InChI=1S/C7H16N2O/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
• InChIKey: BGRWYRAHAFMIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)urea
• IUPAC Traditional name: N,N'-bis(1-methylethyl)urea
• Synonyms: Diptocarpamidine; N,N'-Bis(1-methylethyl)urea; N,N'-Diisopropylurea; NSC 112719; 1,3-Diisopropylurea; 1,3-bis(propan-2-yl)urea

Database IDs

• CAS Number: 4128-37-4
• MDL Number: MFCD00276304
• PubChem SID: 162262070
• PubChem CID: 20084

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

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.128

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D459850

1,3-Diisopropylurea is one of the photocatalyzed degradation products of the herbicide Bromacil.

REFERENCES

• Singh, H.K. et al.: Photochem. Photobiol. Sci., 2, 151 (2003)