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

• ChemBase ID: 80762
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: n1(C2CC2)c(c(cc1C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(n(c1C)C1CC1)C
• InChI: InChI=1S/C10H13NO2/c1-6-5-9(10(12)13)7(2)11(6)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,12,13)
• InChIKey: VOOZJPFNBFNPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423768-58-5
• MDL Number: MFCD03407339
• PubChem SID: 162067882
• PubChem CID: 2776579

CALCULATED PROPERTIES

• Acid pKa: 3.3908143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29727903
• LogD (pH = 7.4): -1.606143
• Log P: 1.7990761
• Molar Refractivity: 50.4803 cm^3
• Polarizability: 18.624666 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.178

Product Information

• Purity: 90%; 95%