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

• ChemBase ID: 83179
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: n1(C2CC2)c(c(c(c1C)C(=O)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C(=O)C)c(n(c1C)C1CC1)C
• InChI: InChI=1S/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16)
• InChIKey: JSEIYOKZAHNTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 4-acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 423769-78-2
• MDL Number: MFCD03407365
• PubChem SID: 162070298
• PubChem CID: 2779812

CALCULATED PROPERTIES

• Acid pKa: 4.304733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13660891
• LogD (pH = 7.4): -1.6028191
• Log P: 1.3567235
• Molar Refractivity: 60.8831 cm^3
• Polarizability: 22.38966 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%