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

• ChemBase ID: 296116
• 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-;;/m1../s1
• InChIKey: HSFKFAWYBTVLDG-WUMQWIPTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06797063
• PubChem SID: 180681647
• PubChem CID: 45925672

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

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: P280G-P305+P351+P338

Product Information

• Purity: 95%, ee 99%