(2E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 244953
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c2noc(c2)C)c(cc(c1C)/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1noc(c1)C)C
• InChI: InChI=1S/C13H14N2O3/c1-8-6-11(4-5-13(16)17)10(3)15(8)12-7-9(2)18-14-12/h4-7H,1-3H3,(H,16,17)/b5-4+
• InChIKey: KNWXGLFNPYEIDZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[2,5-dimethyl-1-(5-methylisoxazol-3-yl)-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06382869
• PubChem SID: 164300863
• PubChem CID: 2474328

CALCULATED PROPERTIES

• Acid pKa: 3.8419504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49615148
• LogD (pH = 7.4): -1.153181
• Log P: 2.1632
• Molar Refractivity: 80.0169 cm^3
• Polarizability: 24.81299 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%