(1R,2R)-1,2-bis(2-chlorophenyl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 296118
• Molecular Formular: C14H16Cl4N2
• Molecular Mass: 354.10224
• Monoisotopic Mass: 352.00675924
• SMILES: c1ccc(c(c1)[C@H]([C@@H](c1ccccc1Cl)N)N)Cl.Cl.Cl
• Canonical SMILES: N[C@@H]([C@@H](c1ccccc1Cl)N)c1ccccc1Cl.Cl.Cl
• InChI: InChI=1S/C14H14Cl2N2.2ClH/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16;;/h1-8,13-14H,17-18H2;2*1H/t13-,14-;;/m1../s1
• InChIKey: YXGVUHANCVCDJJ-KFWOVWKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1,2-bis(2-chlorophenyl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: (1R,2R)-1,2-bis(2-chlorophenyl)ethane-1,2-diamine dihydrochloride
• Synonyms: (R,R)-1,2-Bis(2-chlorophenyl)-1,2-ethanediamine dihydrochloride; (R,R)-1,2-双(2-氯苯基)-1,2-乙二胺二盐酸盐

Database IDs

• MDL Number: MFCD09265294
• PubChem SID: 180681649
• PubChem CID: 73995086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2874663
• LogD (pH = 7.4): 1.8701653
• Log P: 3.3541272
• Molar Refractivity: 76.0438 cm^3
• Polarizability: 30.381645 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

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

Product Information

• Purity: 95%, ee 99%