[4-(pyrrolidin-1-yl)phenyl]methanol

• ChemBase ID: 257441
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1(c2ccc(cc2)CO)CCCC1
• Canonical SMILES: OCc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C11H15NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,13H,1-2,7-9H2
• InChIKey: URPRBAHGHXSPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidin-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(pyrrolidin-1-yl)phenyl]methanol
• Synonyms: (4-pyrrolidin-1-ylphenyl)methanol

Database IDs

• CAS Number: 676245-12-8
• MDL Number: MFCD06203114
• PubChem SID: 164313351
• PubChem CID: 4961266

CALCULATED PROPERTIES

• Acid pKa: 15.144578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6152247
• LogD (pH = 7.4): 1.7182521
• Log P: 1.7197374
• Molar Refractivity: 54.8435 cm^3
• Polarizability: 20.564196 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%