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

• ChemBase ID: 280090
• Molecular Formular: C8H10ClN3O2
• Molecular Mass: 215.6369
• Monoisotopic Mass: 215.04615426
• SMILES: C(=O)(Nc1cc(ccc1Cl)OC)NN
• Canonical SMILES: COc1cc(NC(=O)NN)c(cc1)Cl
• InChI: InChI=1S/C8H10ClN3O2/c1-14-5-2-3-6(9)7(4-5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
• InChIKey: UQIMMPYRWURYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16066009
• PubChem SID: 180665621
• PubChem CID: 21803215

CALCULATED PROPERTIES

• Acid pKa: 11.449985
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0262426
• LogD (pH = 7.4): 1.0272582
• Log P: 1.0273083
• Molar Refractivity: 55.3498 cm^3
• Polarizability: 20.400469 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%