2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 74041
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: s1c(ccc1)Cn1c(cc(c1C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(n(c1C)Cc1cccs1)C
• InChI: InChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: MYRBXKXOHIDTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-Dimethyl-1-(thien-2-ylmethyl)pyrrole-3-carboxylic acid; 2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic acid; 2,5-dimethyl-1-(thien-2-ylmethyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 306936-14-1
• MDL Number: MFCD01567217
• PubChem SID: 162038960
• PubChem CID: 2736309

CALCULATED PROPERTIES

• Acid pKa: 3.3906305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87433517
• LogD (pH = 7.4): -0.43439883
• Log P: 2.970866
• Molar Refractivity: 64.7716 cm^3
• Polarizability: 23.923367 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C; 182-184°C
• Hydrophobicity(logP): 3.238

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%