(oxolan-2-ylmethyl)urea

• ChemBase ID: 231818
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C(=O)(NCC1OCCC1)N
• Canonical SMILES: NC(=O)NCC1CCCO1
• InChI: InChI=1S/C6H12N2O2/c7-6(9)8-4-5-2-1-3-10-5/h5H,1-4H2,(H3,7,8,9)
• InChIKey: WKCQWWYEUQLEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)urea
• IUPAC Traditional name: oxolan-2-ylmethylurea
• Synonyms: (Tetrahydro-furan-2-ylmethyl)-urea

Database IDs

• CAS Number: 38336-10-6
• MDL Number: MFCD03982028
• PubChem SID: 164287728
• PubChem CID: 3680258

CALCULATED PROPERTIES

• Acid pKa: 15.299678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.72156876
• LogD (pH = 7.4): -0.72156876
• Log P: -0.72156876
• Molar Refractivity: 36.294 cm^3
• Polarizability: 14.15172 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.578

Product Information

• Purity: 95%