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

• ChemBase ID: 140962
• Molecular Formular: C14H16Cl2N4O4
• Molecular Mass: 375.20724
• Monoisotopic Mass: 374.05486037
• SMILES: c1cc(ccc1[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])N)N)[N+](=O)[O-].Cl.Cl
• Canonical SMILES: N[C@H]([C@H](c1ccc(cc1)[N+](=O)[O-])N)c1ccc(cc1)[N+](=O)[O-].Cl.Cl
• InChI: InChI=1S/C14H14N4O4.2ClH/c15-13(9-1-5-11(6-2-9)17(19)20)14(16)10-3-7-12(8-4-10)18(21)22;;/h1-8,13-14H,15-16H2;2*1H/t13-,14-;;/m0../s1
• InChIKey: PDPYGNJVCKPVGM-AXEKQOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1052707-07-9
• MDL Number: MFCD09836223; MFCD09265322
• PubChem SID: 162235199
• PubChem CID: 45925681

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6067104
• LogD (pH = 7.4): 0.5530375
• Log P: 2.026006
• Molar Refractivity: 79.0752 cm^3
• Polarizability: 30.399157 Å^3
• Polar Surface Area: 138.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196°C; 202-207 °C
• Optical Rotation: [α]22/D -84.0°, c = 1 in H2O; -83 (c=1 in water)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%, ee 99%; 97%
• Empirical Formula (Hill Notation): C14H14N4O4 · 2HCl

DETAILS

Sigma Aldrich - 684031

Packaging
1 g in glass bottle
100 mg in glass bottle