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

• ChemBase ID: 280089
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: c1(cc(c(cc1OC)Cl)OC)NC(=O)NN
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)NN)OC
• InChI: InChI=1S/C9H12ClN3O3/c1-15-7-4-6(12-9(14)13-11)8(16-2)3-5(7)10/h3-4H,11H2,1-2H3,(H2,12,13,14)
• InChIKey: MKIHNJMCQSDIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106033
• PubChem SID: 180665620
• PubChem CID: 43163908

CALCULATED PROPERTIES

• Acid pKa: 11.292177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.86857146
• LogD (pH = 7.4): 0.8695708
• Log P: 0.8696371
• Molar Refractivity: 61.813 cm^3
• Polarizability: 22.96931 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%