1,3-dibutylurea

• ChemBase ID: 81936
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: O=C(NCCCC)NCCCC
• Canonical SMILES: CCCCNC(=O)NCCCC
• InChI: InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
• InChIKey: AQSQFWLMFCKKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibutylurea
• IUPAC Traditional name: 1,3-dibutylurea
• Synonyms: N,N'-dibutylurea; N,N'-Di-n-butylurea; 1,3-DIBUTYLUREA; N,N'-DI-n-BUTYLUREA; N,N'-二正丁基脲

Database IDs

• CAS Number: 1792-17-2
• EC Number: 217-258-7
• MDL Number: MFCD00015229
• Beilstein Number: 1704165
• PubChem SID: 162069055
• PubChem CID: 74523

CALCULATED PROPERTIES

• Acid pKa: 15.828393
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7313162
• LogD (pH = 7.4): 1.7313163
• Log P: 1.7313163
• Molar Refractivity: 50.6832 cm^3
• Polarizability: 19.64936 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-75°C
• Boiling Point: 115°C/0.03mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05224275

MP Biomedicals Rare Chemical collection