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

• ChemBase ID: 245395
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H15NO4/c1-10-7-12(3-6-16(18)19)11(2)17(10)13-4-5-14-15(8-13)21-9-20-14/h3-8H,9H2,1-2H3,(H,18,19)/b6-3+
• InChIKey: YVGAXCXQCGOXLW-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655290
• PubChem SID: 164301305
• PubChem CID: 2526709

CALCULATED PROPERTIES

• Acid pKa: 4.199794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3099685
• LogD (pH = 7.4): -0.44685712
• Log P: 2.6296
• Molar Refractivity: 88.8786 cm^3
• Polarizability: 30.165482 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.852

Product Information

• Purity: 95%