3-(pyridin-2-yl)-1,2-oxazole-5-carboxylic acid hydrochloride

• ChemBase ID: 283955
• Molecular Formular: C9H7ClN2O3
• Molecular Mass: 226.61648
• Monoisotopic Mass: 226.01451977
• SMILES: c1(cc(no1)c1ncccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1onc(c1)c1ccccn1.Cl
• InChI: InChI=1S/C9H6N2O3.ClH/c12-9(13)8-5-7(11-14-8)6-3-1-2-4-10-6;/h1-5H,(H,12,13);1H
• InChIKey: JIJCLNNFNFHBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-1,2-oxazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(pyridin-2-yl)-1,2-oxazole-5-carboxylic acid hydrochloride
• Synonyms: 3-(pyridin-2-yl)-1,2-oxazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20502037
• PubChem SID: 180669486
• PubChem CID: 54595815

CALCULATED PROPERTIES

• Acid pKa: 2.921564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4194983
• LogD (pH = 7.4): -2.36686
• Log P: 1.1166289
• Molar Refractivity: 46.869 cm^3
• Polarizability: 18.74007 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%