(3-methylbutyl)urea

• ChemBase ID: 231579
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C(=O)(NCCC(C)C)N
• Canonical SMILES: CC(CCNC(=O)N)C
• InChI: InChI=1S/C6H14N2O/c1-5(2)3-4-8-6(7)9/h5H,3-4H2,1-2H3,(H3,7,8,9)
• InChIKey: LLRPMCWEGQFYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbutyl)urea
• IUPAC Traditional name: urea, isopentyl-
• Synonyms: (3-Methyl-butyl)-urea

Database IDs

• CAS Number: 628-49-9
• MDL Number: MFCD01675989
• PubChem SID: 164287489
• PubChem CID: 69407

CALCULATED PROPERTIES

• Acid pKa: 15.968276
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.4707603
• LogD (pH = 7.4): 0.47076032
• Log P: 0.47076032
• Molar Refractivity: 36.4615 cm^3
• Polarizability: 14.133472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.682

Product Information

• Purity: 95%