N-(3-aminophenyl)-5-methyl-1,2-oxazole-4-carboxamide hydrochloride

• ChemBase ID: 261597
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: c1(C(=O)Nc2cc(N)ccc2)c(onc1)C.Cl
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1cnoc1C.Cl
• InChI: InChI=1S/C11H11N3O2.ClH/c1-7-10(6-13-16-7)11(15)14-9-4-2-3-8(12)5-9;/h2-6H,12H2,1H3,(H,14,15);1H
• InChIKey: ONUUOZJMGNGQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-5-methyl-1,2-oxazole-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-aminophenyl)-5-methyl-1,2-oxazole-4-carboxamide hydrochloride
• Synonyms: N-(3-aminophenyl)-5-methyl-1,2-oxazole-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12912933
• PubChem SID: 164317507
• PubChem CID: 45791843

CALCULATED PROPERTIES

• Acid pKa: 11.563673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7944494
• LogD (pH = 7.4): 0.80020833
• Log P: 0.8003114
• Molar Refractivity: 62.8836 cm^3
• Polarizability: 21.860683 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.138

Product Information

• Purity: 95%