(4-amino-2-methoxyphenyl)urea

• ChemBase ID: 238703
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)N
• Canonical SMILES: COc1cc(N)ccc1NC(=O)N
• InChI: InChI=1S/C8H11N3O2/c1-13-7-4-5(9)2-3-6(7)11-8(10)12/h2-4H,9H2,1H3,(H3,10,11,12)
• InChIKey: WRYXNKICHQLRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-2-methoxyphenyl)urea
• IUPAC Traditional name: 4-amino-2-methoxyphenylurea
• Synonyms: (4-amino-2-methoxyphenyl)urea

Database IDs

• MDL Number: MFCD09047451
• PubChem SID: 164294613
• PubChem CID: 16775032

CALCULATED PROPERTIES

• Acid pKa: 13.078148
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.11411997
• LogD (pH = 7.4): -0.1092499
• Log P: -0.10918657
• Molar Refractivity: 50.7613 cm^3
• Polarizability: 18.192924 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%