(3R)-1-benzylpyrrolidin-3-ol

• ChemBase ID: 89138
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1(Cc2ccccc2)CC[C@H](C1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-/m1/s1
• InChIKey: YQMXOIAIYXXXEE-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-benzylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-benzylpyrrolidin-3-ol
• Synonyms: (3R)-1-benzylpyrrolidin-3-ol; (R)-(+)-1-Benzyl-3-pyrrolidinol; (3R)-1-Benzylpyrrolidin-3-ol; (3R)-1-Benzyl-3-hydroxypyrrolidine; (R)-3-Hydroxy-1-benzylpyrrolidine; (R)-(+)-1-苄基-3-吡咯烷醇

Database IDs

• CAS Number: 101930-07-8
• MDL Number: MFCD00075484
• PubChem SID: 24862729; 162076022
• PubChem CID: 643472

CALCULATED PROPERTIES

• Acid pKa: 14.846702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0453837
• LogD (pH = 7.4): -0.46866646
• Log P: 1.1727425
• Molar Refractivity: 53.4596 cm^3
• Polarizability: 20.963245 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C/0.9 mmHg(lit.); 116/0.9°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.07; 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548(lit.)
• Optical Rotation: [α]23/D +3.7°, c = 5 in methanol
• Hydrophobicity(logP): 1.356

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H15NO

DETAILS

Sigma Aldrich - 366935

Packaging
1, 5 g in glass bottle