3-amino-1-(2-chloro-4-methylphenyl)urea

• ChemBase ID: 282656
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: C(=O)(Nc1c(cc(cc1)C)Cl)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C8H10ClN3O/c1-5-2-3-7(6(9)4-5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
• InChIKey: RMPIMJYMEXOVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106082
• PubChem SID: 180668187
• PubChem CID: 43164130

CALCULATED PROPERTIES

• Acid pKa: 11.837575
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6973355
• LogD (pH = 7.4): 1.6983725
• Log P: 1.698401
• Molar Refractivity: 53.9278 cm^3
• Polarizability: 19.608944 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%