2-amino-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-4-one dihydrochloride

• ChemBase ID: 248026
• Molecular Formular: C10H12Cl2N2O2
• Molecular Mass: 263.12048
• Monoisotopic Mass: 262.02758299
• SMILES: N1=C(OC(C1=O)c1ccc(cc1)C)N.Cl.Cl
• Canonical SMILES: O=C1N=C(OC1c1ccc(cc1)C)N.Cl.Cl
• InChI: InChI=1S/C10H10N2O2.2ClH/c1-6-2-4-7(5-3-6)8-9(13)12-10(11)14-8;;/h2-5,8H,1H3,(H2,11,12,13);2*1H
• InChIKey: HWLBKSMBBRBCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-4-one dihydrochloride
• IUPAC Traditional name: 2-amino-5-(4-methylphenyl)-5H-1,3-oxazol-4-one dihydrochloride
• Synonyms: 2-amino-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-4-one dihydrochloride

Database IDs

• PubChem SID: 164303936
• PubChem CID: 71758367

CALCULATED PROPERTIES

• Acid pKa: 15.111525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3134358
• LogD (pH = 7.4): 1.3134489
• Log P: 1.3134491
• Molar Refractivity: 50.7435 cm^3
• Polarizability: 19.523441 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%