4-(pyrrolidin-2-yl)phenol hydrobromide

• ChemBase ID: 262764
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: N1C(c2ccc(cc2)O)CCC1.Br
• Canonical SMILES: Oc1ccc(cc1)C1CCCN1.Br
• InChI: InChI=1S/C10H13NO.BrH/c12-9-5-3-8(4-6-9)10-2-1-7-11-10;/h3-6,10-12H,1-2,7H2;1H
• InChIKey: GTJSBHPOBQQBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913241
• PubChem SID: 164318674
• PubChem CID: 45792154

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

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%