1-(3-aminophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 265679
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(c(=O)[nH]cc1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C10H11N3O/c1-7-6-12-10(14)13(7)9-4-2-3-8(11)5-9/h2-6H,11H2,1H3,(H,12,14)
• InChIKey: DERVFPBOJWYPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-(3-aminophenyl)-5-methyl-3H-imidazol-2-one
• Synonyms: 1-(3-aminophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD12913281
• PubChem SID: 164321589
• PubChem CID: 45792633

CALCULATED PROPERTIES

• Acid pKa: 10.584021
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8788321
• LogD (pH = 7.4): 0.8865408
• Log P: 0.8869061
• Molar Refractivity: 55.5384 cm^3
• Polarizability: 20.193907 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%