2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 249614
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(c(n(c2noc(c2)C)c(c1)C)C)C(=O)O
• Canonical SMILES: Cc1onc(c1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-6-4-9(11(14)15)8(3)13(6)10-5-7(2)16-12-10/h4-5H,1-3H3,(H,14,15)
• InChIKey: VZCAPDCBGHRAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-dimethyl-1-(5-methylisoxazol-3-yl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07313021
• PubChem SID: 164305524
• PubChem CID: 4962533

CALCULATED PROPERTIES

• Acid pKa: 3.3873372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7838762
• LogD (pH = 7.4): -2.1916442
• Log P: 1.3246
• Molar Refractivity: 70.2712 cm^3
• Polarizability: 21.315655 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.164

Product Information

• Purity: 95%