2-{[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine tetrahydrochloride

• ChemBase ID: 142462
• Molecular Formular: C20H30Cl4N4
• Molecular Mass: 468.291
• Monoisotopic Mass: 466.1224577
• SMILES: c1ccnc(c1)CN1CCC[C@@H]1[C@H]1CCCN1Cc1ccccn1.Cl.Cl.Cl.Cl
• Canonical SMILES: C1CN([C@H](C1)[C@H]1CCCN1Cc1ccccn1)Cc1ccccn1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C20H26N4.4ClH/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;;;;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;4*1H/t19-,20-;;;;/m1..../s1
• InChIKey: WTQUEUGYNCZETF-XQHCZWOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228077-88-0
• MDL Number: MFCD16621416
• PubChem SID: 162236691
• PubChem CID: 71310740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81021243
• LogD (pH = 7.4): 0.98371583
• Log P: 2.3164883
• Molar Refractivity: 96.2966 cm^3
• Polarizability: 38.163 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥96.0%; ≥96.0% (HPLC); 96.0-104.0% (AT)
• Optical Purity: enantiomeric excess: ≥98.0%
• Empirical Formula (Hill Notation): C20H26N4 · 4HCl

DETAILS

Sigma Aldrich - 712353

Packaging
500 mg in glass bottle