1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidine dihydrochloride

• ChemBase ID: 137050
• Molecular Formular: C12H22Cl2N2
• Molecular Mass: 265.22248
• Monoisotopic Mass: 264.11600407
• SMILES: C1CCN(C1)CC#CCN1CCCC1.Cl.Cl
• Canonical SMILES: C1CCN(C1)CC#CCN1CCCC1.Cl.Cl
• InChI: InChI=1S/C12H20N2.2ClH/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14;;/h1-4,7-12H2;2*1H
• InChIKey: ASHYBFCDTYPECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidine dihydrochloride
• IUPAC Traditional name: tremorine dihydrochloride
• Synonyms: 1,1′-(2-Butynylene)dipyrrolidine dihydrochloride; 1,4-Dipyrrolidino-2-butyne dihydrochloride; Tremorine dihydrochloride; 1,4-二吡咯烷基-2-丁炔 二盐酸盐; 双吡咯烷丁炔 二盐酸盐; 震颤素 二盐酸盐

Database IDs

• CAS Number: 300-68-5
• MDL Number: MFCD00012719
• Beilstein Number: 4766002
• PubChem SID: 162231315
• PubChem CID: 71074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.6367776
• LogD (pH = 7.4): -0.25675616
• Log P: 1.4942529
• Molar Refractivity: 61.6526 cm^3
• Polarizability: 23.351524 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H20N2 · 2HCl