[(3-methoxyphenyl)methyl]urea

• ChemBase ID: 267222
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(NCc1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)CNC(=O)N
• InChI: InChI=1S/C9H12N2O2/c1-13-8-4-2-3-7(5-8)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
• InChIKey: UGFOMXLZTBYCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl]urea
• IUPAC Traditional name: (3-methoxyphenyl)methylurea
• Synonyms: [(3-methoxyphenyl)methyl]urea

Database IDs

• MDL Number: MFCD12776246
• PubChem SID: 164323132
• PubChem CID: 10726060

CALCULATED PROPERTIES

• Acid pKa: 14.963812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42664406
• LogD (pH = 7.4): 0.42664406
• Log P: 0.42664406
• Molar Refractivity: 49.1151 cm^3
• Polarizability: 18.878761 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%