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

• ChemBase ID: 87358
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: o1c(nc(c1)C(=O)O)N
• Canonical SMILES: Nc1nc(co1)C(=O)O
• InChI: InChI=1S/C4H4N2O3/c5-4-6-2(1-9-4)3(7)8/h1H,(H2,5,6)(H,7,8)
• InChIKey: HLHGBUDVJAFBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-Amino-4-carboxy-1,3-oxazole; 2-Amino-1,3-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 944900-52-1
• MDL Number: MFCD09864918
• PubChem SID: 162074463
• PubChem CID: 21955402

CALCULATED PROPERTIES

• Acid pKa: 4.6775355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0686394
• LogD (pH = 7.4): -2.8464813
• Log P: -0.18610552
• Molar Refractivity: 27.8253 cm^3
• Polarizability: 10.05129 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.01

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%