1-(1-phenylpropan-2-yl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 246856
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c(C(=O)O)ccc1)C(Cc1ccccc1)C
• Canonical SMILES: OC(=O)c1cccn1C(Cc1ccccc1)C
• InChI: InChI=1S/C14H15NO2/c1-11(10-12-6-3-2-4-7-12)15-9-5-8-13(15)14(16)17/h2-9,11H,10H2,1H3,(H,16,17)
• InChIKey: KKMIUDPARJGYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylpropan-2-yl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
• Synonyms: 1-(1-phenylpropan-2-yl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD17156190
• PubChem SID: 164302766
• PubChem CID: 63012489

CALCULATED PROPERTIES

• Acid pKa: 3.3986654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1952493
• LogD (pH = 7.4): -0.119153224
• Log P: 3.2840993
• Molar Refractivity: 66.6336 cm^3
• Polarizability: 25.324448 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.532

Product Information

• Purity: 95%