5-amino-3-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 114850
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(c(onc1C)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)onc1C
• InChI: InChI=1S/C5H6N2O3/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)
• InChIKey: CNZBKZVKOBKIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-3-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-Amino-3-methyl-isoxazole-4-carboxylic acid; 5-amino-3-methyl-4-isoxazolecarboxylic acid; 5-amino-3-methylisoxazole-4-carboxylic acid

Database IDs

• CAS Number: 84661-50-7
• MDL Number: MFCD03820629
• PubChem SID: 162101078
• PubChem CID: 1265501

CALCULATED PROPERTIES

• Acid pKa: 4.3576884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1355634
• LogD (pH = 7.4): -2.8845932
• Log P: 0.03710935
• Molar Refractivity: 33.3014 cm^3
• Polarizability: 11.768482 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Partition Coefficient: -0.178
• Hydrophobicity(logP): 0.109

Product Information

• Purity: 95%; 95+%; 97%; 98%