4-(pyrrolidin-2-yl)phenol

• ChemBase ID: 262703
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1C(c2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)C1CCCN1
• InChI: InChI=1S/C10H13NO/c12-9-5-3-8(4-6-9)10-2-1-7-11-10/h3-6,10-12H,1-2,7H2
• InChIKey: NIVJZQZGIBLJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-2-yl)phenol
• IUPAC Traditional name: 4-(pyrrolidin-2-yl)phenol
• Synonyms: 4-(pyrrolidin-2-yl)phenol

Database IDs

• MDL Number: MFCD09810254
• PubChem SID: 164318613
• PubChem CID: 20119700

CALCULATED PROPERTIES

• Acid pKa: 9.400966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.536589
• LogD (pH = 7.4): -1.0468608
• Log P: 0.6356536
• Molar Refractivity: 48.4981 cm^3
• Polarizability: 19.100697 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%