(2-bromo-3-methylbutanoyl)urea

• ChemBase ID: 108547
• Molecular Formular: C6H11BrN2O2
• Molecular Mass: 223.06774
• Monoisotopic Mass: 222.0003896
• SMILES: CC(C)C(Br)C(=O)NC(=O)N
• Canonical SMILES: BrC(C(=O)NC(=O)N)C(C)C
• InChI: InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)
• InChIKey: CMCCHHWTTBEZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3-methylbutanoyl)urea
• IUPAC Traditional name: α-bromo-I-valerylurea; 2-bromo-3-methylbutyrylurea
• Synonyms: α(BROMOISOVALERYL)UREA; (2-Bromo-3-methyl-butyryl)-urea

Database IDs

• CAS Number: 496-67-3
• EC Number: 207-825-7
• MDL Number: MFCD00047873
• PubChem SID: 162094393
• PubChem CID: 2447

CALCULATED PROPERTIES

• Acid pKa: 10.545302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8038691
• LogD (pH = 7.4): 0.8035659
• Log P: 0.803873
• Molar Refractivity: 43.9347 cm^3
• Polarizability: 17.19146 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.176

Safety Information

• RTECS: YS3150000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05207785

MP Biomedicals Rare Chemical collection