[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methanol

• ChemBase ID: 41728
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: n1(c(ccc1C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C13H15NO/c1-10-3-4-11(2)14(10)13-7-5-12(9-15)6-8-13/h3-8,15H,9H2,1-2H3
• InChIKey: IWIUMZSUGZEFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(2,5-dimethylpyrrol-1-yl)phenyl]methanol
• Synonyms: [4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]methanol

Database IDs

• CAS Number: 773870-17-0
• MDL Number: MFCD04973732
• PubChem SID: 162046491
• PubChem CID: 2764080

CALCULATED PROPERTIES

• Acid pKa: 15.123036
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7555
• LogD (pH = 7.4): 1.7555
• Log P: 1.7555
• Molar Refractivity: 72.9257 cm^3
• Polarizability: 24.33008 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 76 °C; 73-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%