1,3-oxazole-4-carboxylic acid

• ChemBase ID: 67997
• Molecular Formular: C4H3NO3
• Molecular Mass: 113.07152
• Monoisotopic Mass: 113.01129296
• SMILES: o1cnc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cocn1
• InChI: InChI=1S/C4H3NO3/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
• InChIKey: JBCFJMYPJJWIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-oxazole-4-carboxylic acid
• Synonyms: 1,3-Oxazole-4-carboxylic acid; 4-Carboxy-1,3-oxazole; 1,3-Oxazole-4-carboxylic acid 98+%; 1,3-Oxazole-4-carboxylic acid; 4-Carboxyoxazole; 4-Oxazolecarboxylic acid; Oxazole-4-carboxylic acid; 1,3-噁唑-4-甲酸; 4-噁唑羧酸; 4-噁唑甲酸

Database IDs

• CAS Number: 23012-13-7
• MDL Number: MFCD06797151
• PubChem SID: 162033729
• PubChem CID: 14281430

CALCULATED PROPERTIES

• Acid pKa: 3.9304836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6177582
• LogD (pH = 7.4): -3.239006
• Log P: -0.041429564
• Molar Refractivity: 23.6516 cm^3
• Polarizability: 8.871934 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C; 129 - 131°C; 138-142 °C
• Hydrophobicity(logP): 0.175

Safety Information

• Storage Warning: Harmful/Store Cold; IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H3NO3

DETAILS

Sigma Aldrich - 718343

Packaging
1 g in glass bottle