(3S)-1-benzylpyrrolidin-3-ol

• ChemBase ID: 89137
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1(C[C@H](CC1)O)Cc1ccccc1
• 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-/m0/s1
• InChIKey: YQMXOIAIYXXXEE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzylpyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-benzylpyrrolidin-3-ol
• Synonyms: (S)-1-Benzylpyrrolidin-3-ol; (S)-(-)-1-Benzyl-3-pyrrolidinol; (S)-N-Benzyl-3-hydroxypyrrolidine; (S)-1-BENZYL-3-PYRROLIDINOL; (S)-(-)-1-Benzyl-3-pyrrolidinol; (S)-(-)-1-Benzyl-3-hydroxypyrrolidine; (S)-(-)-1-苄基-3-吡咯烷醇; (S)-(-)-1-苄基-3-乙酰氨基吡咯烷

Database IDs

• CAS Number: 101385-90-4
• EC Number: 212-273-5
• MDL Number: MFCD00075485
• Beilstein Number: 4982831
• PubChem SID: 162076021; 24862730
• PubChem CID: 2733875

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: 115 °C/0.8 mmHg(lit.); 116°C/0.9mm
• Flash Point: 113 °C; 148°C(298°F); 235.4 °F
• Density: 1.07 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.5480; n20/D 1.548(lit.)
• Optical Rotation: [α]24/D -3.7°, c = 5 in methanol; -3.7 (c=5 in methanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 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: 98%; 99%; 99%, ee 99%
• Empirical Formula (Hill Notation): C11H15NO

DETAILS

Sigma Aldrich - 366943

Packaging
1, 5 g in glass bottle

REFERENCES

• Product of Toray Industries, Inc.