(prop-2-en-1-yl)urea

• ChemBase ID: 102162
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: NC(=O)NCC=C
• Canonical SMILES: NC(=O)NCC=C
• InChI: InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
• InChIKey: VPJDULFXCAQHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)urea
• IUPAC Traditional name: urea, 2-propenyl-
• Synonyms: 1-allylurea; Allyl carbamide; ALLYLUREA; N-Allylurea; N-烯丙基脲

Database IDs

• CAS Number: 557-11-9
• EC Number: 209-157-1
• MDL Number: MFCD00007954
• Beilstein Number: 1745068
• PubChem SID: 162088636; 24890802
• PubChem CID: 11181

CALCULATED PROPERTIES

• Acid pKa: 15.60211
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.40890798
• LogD (pH = 7.4): -0.40890798
• Log P: -0.40890798
• Molar Refractivity: 27.202 cm^3
• Polarizability: 10.21989 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: YR7875000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-37; R:36/37/38
• Safety Statements: 36/37; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ~85% (HPLC); 95%
• Grade: technical
• Linear Formula: CH2=CHCH2NHCONH2

DETAILS

MP Biomedicals - 05209314

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100418

Crystalline

Sigma Aldrich - A36808

Packaging
25, 250 g in poly bottle