(1-phenylpyrrolidin-3-yl)methanol

• ChemBase ID: 58111
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(ccccc1)N1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C11H15NO/c13-9-10-6-7-12(8-10)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2
• InChIKey: GJFYMULJMJYQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylpyrrolidin-3-yl)methanol
• IUPAC Traditional name: (1-phenylpyrrolidin-3-yl)methanol
• Synonyms: (1-Phenylpyrrolidin-3-yl)methanol; (1-Phenylpyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 99858-80-7
• MDL Number: MFCD08059754
• PubChem SID: 162062874
• PubChem CID: 17999087

CALCULATED PROPERTIES

• Acid pKa: 15.428552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.365882
• LogD (pH = 7.4): 1.4556643
• Log P: 1.456938
• Molar Refractivity: 54.3291 cm^3
• Polarizability: 20.57096 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.953

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H15NO

DETAILS

Sigma Aldrich - CBR00380

Other Notes
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Legal Information
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