2-methyl-6-{[(2S)-2-[(2S)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine tetrahydrochloride

• ChemBase ID: 142940
• Molecular Formular: C22H34Cl4N4
• Molecular Mass: 496.34416
• Monoisotopic Mass: 494.15375783
• SMILES: Cc1cccc(n1)CN1CCC[C@H]1[C@@H]1CCCN1Cc1cccc(n1)C.Cl.Cl.Cl.Cl
• Canonical SMILES: Cc1cccc(n1)CN1CCC[C@H]1[C@@H]1CCCN1Cc1cccc(n1)C.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C22H30N4.4ClH/c1-17-7-3-9-19(23-17)15-25-13-5-11-21(25)22-12-6-14-26(22)16-20-10-4-8-18(2)24-20;;;;/h3-4,7-10,21-22H,5-6,11-16H2,1-2H3;4*1H/t21-,22-;;;;/m0..../s1
• InChIKey: ZWSAWWIIHCCUJE-VDUNKYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{[(2S)-2-[(2S)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine tetrahydrochloride
• IUPAC Traditional name: 2-methyl-6-{[(2S)-2-[(2S)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine tetrahydrochloride
• Synonyms: (S,S)-6-Me2-BPBP tetrahydrochloride; 2,2′-[(2S,2′S)-[2,2′-Bipyrrolidine]-1,1′-diylbis(methylene)]bis[6-methylpyridine] tetrahydrochloride; (2S,2′S)-1,1′-Bis(6-methyl-2-pyridinylmethyl)-2,2′-bipyrrolidine tetrahydrochloride; (S,S)-6-Me2-BPBP 四盐酸盐; 2,2′-[(2S,2′S)-[2,2′-二吡咯烷]-1,1′-二基双(亚甲基)]双[6-甲基吡啶] 四盐酸盐; (2S,2′S)-1,1′-双(6-甲基-2-吡啶基甲基)-2,2′-二吡咯烷 四盐酸盐

Database IDs

• CAS Number: 1228077-89-1
• MDL Number: MFCD16621415
• PubChem SID: 162237166
• PubChem CID: 71310822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6750646
• LogD (pH = 7.4): 1.1408098
• Log P: 2.5792286
• Molar Refractivity: 105.4796 cm^3
• Polarizability: 41.697033 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -10.0±1.0°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥95.5% (HPLC); 95.5-104.5% (calc.on dry substance, AT); 96%
• Empirical Formula (Hill Notation): C22H30N4 · 4HCl

DETAILS

Sigma Aldrich - 712345

Packaging
500 mg in glass bottle