2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 228863
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C13H13NO2/c1-9-8-12(13(15)16)10(2)14(9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16)
• InChIKey: CIRVCSCFJALBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid
• Synonyms: 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 3807-56-5
• MDL Number: MFCD00106616
• PubChem SID: 164284773
• PubChem CID: 292955

CALCULATED PROPERTIES

• Acid pKa: 3.385241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8897896
• LogD (pH = 7.4): -0.415129
• Log P: 2.99147
• Molar Refractivity: 73.366 cm^3
• Polarizability: 24.165386 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.707

Product Information

• Purity: 95%