5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride

• ChemBase ID: 272068
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: c1(c(c2onc(c2)C)ocn1)C(=O)O.Cl
• Canonical SMILES: Cc1noc(c1)c1ocnc1C(=O)O.Cl
• InChI: InChI=1S/C8H6N2O4.ClH/c1-4-2-5(14-10-4)7-6(8(11)12)9-3-13-7;/h2-3H,1H3,(H,11,12);1H
• InChIKey: UKFACOSFJLECPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride
• Synonyms: 5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18380612
• PubChem SID: 164327978
• PubChem CID: 50988189

CALCULATED PROPERTIES

• Acid pKa: 3.8504617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7118224
• LogD (pH = 7.4): -3.296796
• Log P: -0.058286387
• Molar Refractivity: 44.5763 cm^3
• Polarizability: 17.499163 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%