3-(5-amino-2-methoxyphenyl)-1-(2-methoxyphenyl)urea

• ChemBase ID: 262619
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: C(=O)(Nc1cc(N)ccc1OC)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C15H17N3O3/c1-20-13-6-4-3-5-11(13)17-15(19)18-12-9-10(16)7-8-14(12)21-2/h3-9H,16H2,1-2H3,(H2,17,18,19)
• InChIKey: LCQJJFCRSWOGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-2-methoxyphenyl)-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-(5-amino-2-methoxyphenyl)-1-(2-methoxyphenyl)urea
• Synonyms: 3-(5-amino-2-methoxyphenyl)-1-(2-methoxyphenyl)urea

Database IDs

• MDL Number: MFCD09045546
• PubChem SID: 164318529
• PubChem CID: 16773209

CALCULATED PROPERTIES

• Acid pKa: 10.45606
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9308585
• LogD (pH = 7.4): 1.9734478
• Log P: 1.9743867
• Molar Refractivity: 83.6796 cm^3
• Polarizability: 30.269154 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%