bis(naphthalen-2-yl)(2S)-pyrrolidin-2-ylmethanol

• ChemBase ID: 141650
• Molecular Formular: C25H23NO
• Molecular Mass: 353.45622
• Monoisotopic Mass: 353.17796436
• SMILES: c1ccc2cc(ccc2c1)C(c1ccc2ccccc2c1)([C@@H]1CCCN1)O
• Canonical SMILES: OC(c1ccc2c(c1)cccc2)(c1ccc2c(c1)cccc2)[C@@H]1CCCN1
• InChI: InChI=1S/C25H23NO/c27-25(24-10-5-15-26-24,22-13-11-18-6-1-3-8-20(18)16-22)23-14-12-19-7-2-4-9-21(19)17-23/h1-4,6-9,11-14,16-17,24,26-27H,5,10,15H2/t24-/m0/s1
• InChIKey: LNUDNNFEXRHHGY-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(naphthalen-2-yl)(2S)-pyrrolidin-2-ylmethanol
• IUPAC Traditional name: bis(naphthalen-2-yl)(2S)-pyrrolidin-2-ylmethanol
• Synonyms: (S)-(-)-α,α-Di-(2-naphthyl)-2-pyrrolidine methanol; (S)-(-)-α,α-二(2-萘基)-2-吡咯烷甲醇

Database IDs

• CAS Number: 127986-84-9
• MDL Number: MFCD00269672
• PubChem SID: 162235884
• PubChem CID: 2733810

CALCULATED PROPERTIES

• Acid pKa: 12.83612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6230861
• LogD (pH = 7.4): 2.0623338
• Log P: 4.8553
• Molar Refractivity: 110.0833 cm^3
• Polarizability: 45.81769 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143 °C
• Optical Rotation: [α]22/D -98.0°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C25H23NO

DETAILS

Sigma Aldrich - 699837

Packaging
1 g in glass bottle
250 mg in glass bottle