(1S,2S)-1,2-bis(pyridin-3-yl)ethane-1,2-diamine tetrahydrochloride

• ChemBase ID: 296104
• Molecular Formular: C12H18Cl4N4
• Molecular Mass: 360.11012
• Monoisotopic Mass: 358.02855732
• SMILES: c1cc(cnc1)[C@@H]([C@H](c1cccnc1)N)N.Cl.Cl.Cl.Cl
• Canonical SMILES: N[C@H]([C@H](c1cccnc1)N)c1cccnc1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C12H14N4.4ClH/c13-11(9-3-1-5-15-7-9)12(14)10-4-2-6-16-8-10;;;;/h1-8,11-12H,13-14H2;4*1H/t11-,12-;;;;/m0..../s1
• InChIKey: GAHCWAYKHBFBHN-RDKDOERDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis(pyridin-3-yl)ethane-1,2-diamine tetrahydrochloride
• IUPAC Traditional name: (1S,2S)-1,2-bis(pyridin-3-yl)ethane-1,2-diamine tetrahydrochloride
• Synonyms: (S,S)-1,2-Bis(3-pyridyl)-1,2-ethanediamine tetrahydrochloride; (S,S)-1,2-Di(3-pyridyl)-1,2-ethanediamine tetrahydrochloride; (S,S)-1,2-二(3-吡啶)-1,2-乙二胺四盐酸盐

Database IDs

• MDL Number: MFCD09265326
• PubChem SID: 180681635
• PubChem CID: 57468025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8753326
• LogD (pH = 7.4): -1.7236359
• Log P: -0.28930715
• Molar Refractivity: 62.1204 cm^3
• Polarizability: 24.868818 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%, ee 99%