3-amino-1-(5-chloro-2,4-dimethoxyphenyl)urea

• ChemBase ID: 281227
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: c1(cc(c(cc1OC)OC)Cl)NC(=O)NN
• Canonical SMILES: NNC(=O)Nc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C9H12ClN3O3/c1-15-7-4-8(16-2)6(3-5(7)10)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14)
• InChIKey: HYWDHARWAGGXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(5-chloro-2,4-dimethoxyphenyl)urea
• IUPAC Traditional name: 3-amino-1-(5-chloro-2,4-dimethoxyphenyl)urea
• Synonyms: 3-amino-1-(5-chloro-2,4-dimethoxyphenyl)urea

Database IDs

• MDL Number: MFCD11212649
• PubChem SID: 180666758
• PubChem CID: 43163936

CALCULATED PROPERTIES

• Acid pKa: 11.590456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.86857176
• LogD (pH = 7.4): 0.8695971
• Log P: 0.8696371
• Molar Refractivity: 61.813 cm^3
• Polarizability: 22.964766 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%