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

• ChemBase ID: 249542
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(c(n(c(c1)C)Cc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)Cc1ccccc1)C
• InChI: InChI=1S/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: YBCBUHIBNNSACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 3807-61-2
• MDL Number: MFCD03664121
• PubChem SID: 164305452
• PubChem CID: 935740

CALCULATED PROPERTIES

• Acid pKa: 3.390697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96151745
• LogD (pH = 7.4): -0.34726363
• Log P: 3.0579846
• Molar Refractivity: 67.8817 cm^3
• Polarizability: 25.24602 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.592

Product Information

• Purity: 95%