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

• ChemBase ID: 141601
• Molecular Formular: C20H30Cl2N2
• Molecular Mass: 369.3716
• Monoisotopic Mass: 368.17860433
• SMILES: Cc1cc(c(c(c1)C)[C@@H]([C@H](c1c(cc(cc1C)C)C)N)N)C.Cl.Cl
• Canonical SMILES: N[C@@H](c1c(C)cc(cc1C)C)[C@H](c1c(C)cc(cc1C)C)N.Cl.Cl
• InChI: InChI=1S/C20H28N2.2ClH/c1-11-7-13(3)17(14(4)8-11)19(21)20(22)18-15(5)9-12(2)10-16(18)6;;/h7-10,19-20H,21-22H2,1-6H3;2*1H/t19-,20-;;/m0../s1
• InChIKey: HSFKFAWYBTVLDG-TULUPMBKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 186769-18-6(freebase)
• MDL Number: MFCD06797064; MFCD09953701
• PubChem SID: 162235835
• PubChem CID: 57468033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1336042
• LogD (pH = 7.4): 3.2938251
• Log P: 5.226566
• Molar Refractivity: 96.6814 cm^3
• Polarizability: 37.34204 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Optical Rotation: [α]20/D -129°, c = 1 in H2O; -150 (c=1 in methanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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%; 95%, ee 99%
• Empirical Formula (Hill Notation): C20H28N2 · 2HCl

DETAILS

Sigma Aldrich - 684104

Packaging
1 g in glass bottle
100 mg in glass bottle