2-amino-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 116070
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(nc(oc1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1coc(n1)N
• InChI: InChI=1S/C5H7N3O2/c1-7-4(9)3-2-10-5(6)8-3/h2H,1H3,(H2,6,8)(H,7,9)
• InChIKey: BAEKHRCNQCVPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-amino-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: 2-amino-N-methyl-1,3-oxazole-4-carboxamide

Database IDs

• MDL Number: MFCD20039215
• PubChem SID: 162101436
• PubChem CID: 56724765

CALCULATED PROPERTIES

• Acid pKa: 13.500909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7693726
• LogD (pH = 7.4): -0.7693724
• Log P: -0.76937205
• Molar Refractivity: 34.5442 cm^3
• Polarizability: 12.2893095 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.388

Product Information

• Purity: 95%