[(3,4-dimethoxyphenyl)methyl]urea

• ChemBase ID: 40622
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: C(=O)(NCc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(CNC(=O)N)ccc1OC
• InChI: InChI=1S/C10H14N2O3/c1-14-8-4-3-7(5-9(8)15-2)6-12-10(11)13/h3-5H,6H2,1-2H3,(H3,11,12,13)
• InChIKey: MCKXSAZGGFLRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]urea
• IUPAC Traditional name: (3,4-dimethoxyphenyl)methylurea
• Synonyms: N-(3,4-Dimethoxybenzyl)urea

Database IDs

• CAS Number: 65609-19-0
• MDL Number: MFCD01314629
• PubChem SID: 162045385
• PubChem CID: 1484507

CALCULATED PROPERTIES

• Acid pKa: 14.709422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26897278
• LogD (pH = 7.4): 0.26897278
• Log P: 0.26897278
• Molar Refractivity: 55.5783 cm^3
• Polarizability: 21.41933 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%