(propan-2-yl)urea

• ChemBase ID: 230603
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: C(=O)(NC(C)C)N
• Canonical SMILES: CC(NC(=O)N)C
• InChI: InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
• InChIKey: LZMATGARSSLFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)urea
• IUPAC Traditional name: urea, (1-methylethyl)-
• Synonyms: Isopropyl-urea

Database IDs

• CAS Number: 691-60-1
• MDL Number: MFCD00047875
• PubChem SID: 164286513
• PubChem CID: 12725

CALCULATED PROPERTIES

• Acid pKa: 15.764063
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.36677483
• LogD (pH = 7.4): -0.36677483
• Log P: -0.36677483
• Molar Refractivity: 27.2067 cm^3
• Polarizability: 10.468231 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.466

Product Information

• Purity: 95%