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

• ChemBase ID: 270402
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(n(c(c1)C)CC1CC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)CC1CC1)C
• InChI: InChI=1S/C11H15NO2/c1-7-5-10(11(13)14)8(2)12(7)6-9-3-4-9/h5,9H,3-4,6H2,1-2H3,(H,13,14)
• InChIKey: IRPSDSAYDMWHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735304
• PubChem SID: 164326312
• PubChem CID: 16788534

CALCULATED PROPERTIES

• Acid pKa: 3.39118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.01808323
• LogD (pH = 7.4): -1.2910392
• Log P: 2.1140888
• Molar Refractivity: 55.2111 cm^3
• Polarizability: 20.460102 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%