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

• ChemBase ID: 261268
• Molecular Formular: C11H11Cl2N3O2
• Molecular Mass: 288.12994
• Monoisotopic Mass: 287.02283197
• SMILES: c1(C(=O)Nc2cc(c(cc2)Cl)N)c(onc1)C.Cl
• Canonical SMILES: O=C(c1cnoc1C)Nc1ccc(c(c1)N)Cl.Cl
• InChI: InChI=1S/C11H10ClN3O2.ClH/c1-6-8(5-14-17-6)11(16)15-7-2-3-9(12)10(13)4-7;/h2-5H,13H2,1H3,(H,15,16);1H
• InChIKey: UWPWYDPIMJLACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912840
• PubChem SID: 164317178
• PubChem CID: 45791759

CALCULATED PROPERTIES

• Acid pKa: 11.1599245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4041492
• LogD (pH = 7.4): 1.4042817
• Log P: 1.4043561
• Molar Refractivity: 67.6884 cm^3
• Polarizability: 23.785587 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.14

Product Information

• Purity: 95%