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

• ChemBase ID: 249769
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)O
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C9H13NO2/c1-4-10-6(2)5-8(7(10)3)9(11)12/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: IVFAZMHRJRGODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 847837-34-7
• MDL Number: MFCD07325228
• PubChem SID: 164305679
• PubChem CID: 4962666

CALCULATED PROPERTIES

• Acid pKa: 3.3912256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40564257
• LogD (pH = 7.4): -1.7147973
• Log P: 1.6903195
• Molar Refractivity: 48.0177 cm^3
• Polarizability: 17.50918 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%