4-(pyrrolidin-1-yl)phenol

• ChemBase ID: 235079
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1(c2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C10H13NO/c12-10-5-3-9(4-6-10)11-7-1-2-8-11/h3-6,12H,1-2,7-8H2
• InChIKey: UUIJPHGPERPMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)phenol
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)phenol
• Synonyms: 4-(pyrrolidin-1-yl)phenol

Database IDs

• MDL Number: MFCD00598348
• PubChem SID: 164290989
• PubChem CID: 70518

CALCULATED PROPERTIES

• Acid pKa: 10.308852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5206784
• LogD (pH = 7.4): 2.1624014
• Log P: 2.1835217
• Molar Refractivity: 50.0085 cm^3
• Polarizability: 18.709354 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%