2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 74185
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: n1(CCCN2CCOCC2)c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(n(c1C)CCCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20/h2-4,6-7,14H,5,8-13H2,1H3,(H,22,23)
• InChIKey: OZRPKALPSGYEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 2-Methyl-1-(3-morpholinopropyl)-5-phenylpyrrole-3-carboxylic acid; 2-methyl-1-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 306936-20-9
• MDL Number: MFCD01567236
• PubChem SID: 162039104
• PubChem CID: 2736904

CALCULATED PROPERTIES

• Acid pKa: 3.2366743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16263634
• LogD (pH = 7.4): -0.30465493
• Log P: -0.1652469
• Molar Refractivity: 95.0921 cm^3
• Polarizability: 37.370728 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%