(5-chloro-2,4-dimethoxyphenyl)urea

• ChemBase ID: 112183
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: COc1cc(OC)c(Cl)cc1NC(=O)N
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)N)Cl
• InChI: InChI=1S/C9H11ClN2O3/c1-14-7-4-8(15-2)6(3-5(7)10)12-9(11)13/h3-4H,1-2H3,(H3,11,12,13)
• InChIKey: BMJNXTCONYZHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2,4-dimethoxyphenyl)urea
• IUPAC Traditional name: 5-chloro-2,4-dimethoxyphenylurea
• Synonyms: 2,4-DIMETHOXY-5-CHLORO PHENYL UREA

Database IDs

• PubChem SID: 162106641
• PubChem CID: 262937

CALCULATED PROPERTIES

• Acid pKa: 12.227411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1661127
• LogD (pH = 7.4): 1.1661067
• Log P: 1.1661128
• Molar Refractivity: 57.3289 cm^3
• Polarizability: 21.530096 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222838

MP Biomedicals Rare Chemical collection