1,3-bis(prop-2-en-1-yl)urea

• ChemBase ID: 81959
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: O=C(NCC=C)NCC=C
• Canonical SMILES: C=CCNC(=O)NCC=C
• InChI: InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
• InChIKey: QRWVOJLTHSRPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(prop-2-en-1-yl)urea
• IUPAC Traditional name: diallyl urea
• Synonyms: N,N'-diallylurea; 1,3-Diallylurea; 1,3-二烯丙基脲

Database IDs

• CAS Number: 1801-72-5
• EC Number: 217-291-7
• MDL Number: MFCD00008639
• PubChem SID: 24853007; 162069078
• PubChem CID: 74537

CALCULATED PROPERTIES

• Acid pKa: 15.447338
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5460179
• LogD (pH = 7.4): 0.5460179
• Log P: 0.54601794
• Molar Refractivity: 41.2614 cm^3
• Polarizability: 15.483743 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: H2C=CHCH2NHCONHCH2CH=CH2

DETAILS

Sigma Aldrich - 217298

Application
Intermediate for the synthesis of N-substituted heterocycles.
Packaging
25 g in poly bottle