(1S,2S)-1,2-bis(2,4,6-trimethoxyphenyl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 140961
• Molecular Formular: C20H30Cl2N2O6
• Molecular Mass: 465.368
• Monoisotopic Mass: 464.14809205
• SMILES: COc1cc(c(c(c1)OC)[C@@H]([C@H](c1c(cc(cc1OC)OC)OC)N)N)OC.Cl.Cl
• Canonical SMILES: COc1cc(OC)cc(c1[C@@H]([C@H](c1c(OC)cc(cc1OC)OC)N)N)OC.Cl.Cl
• InChI: InChI=1S/C20H28N2O6.2ClH/c1-23-11-7-13(25-3)17(14(8-11)26-4)19(21)20(22)18-15(27-5)9-12(24-2)10-16(18)28-6;;/h7-10,19-20H,21-22H2,1-6H3;2*1H/t19-,20-;;/m0../s1
• InChIKey: KLQHBUWVNMOZSO-TULUPMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis(2,4,6-trimethoxyphenyl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: (1S,2S)-1,2-bis(2,4,6-trimethoxyphenyl)ethane-1,2-diamine dihydrochloride
• Synonyms: (S,S)-1,2-Bis(2,4,6-trimethoxyphenyl)-1,2-ethanediamine dihydrochloride; (1S, 2S)-1,2-Bis(2,4,6-trimethoxyphenyl)-1,2-ethanediamine dihydrochloride; (1S, 2S)-1,2-Bis(2,4,6-trimethoxyphenyl)ethylenediamine dihydrochloride; (S,S)-1,2-双(2,4,6-三甲氧基苯基)-1,2-乙二胺二盐酸盐; (1S,2S)-1,2-双(2,4,6-三甲氧基苯基)-1,2-乙二胺二盐酸盐; (1S,2S)-1,2-双(2,4,6-三甲氧基苯基)乙二胺二盐酸盐

Database IDs

• MDL Number: MFCD09265314; MFCD09836222
• PubChem SID: 162235198
• PubChem CID: 57468037

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5230386
• LogD (pH = 7.4): 0.44086725
• Log P: 1.2000101
• Molar Refractivity: 105.2134 cm^3
• Polarizability: 41.771667 Å^3
• Polar Surface Area: 107.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-198°C; 223-227 °C
• Optical Rotation: [α]22/D -50.0°, c = 1 in H2O; -71 (c=1 in methanol)

Safety Information

• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%, ee 99%; 97%
• Empirical Formula (Hill Notation): C20H28N2O6 · 2HCl

DETAILS

Sigma Aldrich - 684023

Packaging
1 g in glass bottle
100 mg in glass bottle