(2-bromo-2-ethylbutanoyl)urea

• ChemBase ID: 107655
• Molecular Formular: C7H13BrN2O2
• Molecular Mass: 237.09432
• Monoisotopic Mass: 236.01603967
• SMILES: CCC(Br)(CC)C(=O)NC(=O)N
• Canonical SMILES: CCC(C(=O)NC(=O)N)(CC)Br
• InChI: InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)
• InChIKey: OPNPQXLQERQBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-2-ethylbutanoyl)urea
• IUPAC Traditional name: hoggar
• Synonyms: BROMODIETHYLACETYLUREA

Database IDs

• CAS Number: 77-65-6
• EC Number: 201-046-6
• PubChem SID: 162094840
• PubChem CID: 6488

CALCULATED PROPERTIES

• Acid pKa: 10.514703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3941842
• LogD (pH = 7.4): 1.3938589
• Log P: 1.3941884
• Molar Refractivity: 48.7004 cm^3
• Polarizability: 18.981264 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS2975000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05204491

MP Biomedicals Rare Chemical collection