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1052707-07-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:140962 http://www.chembase.cn/molecule-140962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1052707-07-9
MDL Number
MFCD09265322
MFCD09836223
PubChem SID
162235199
PubChem CID
45925681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45925681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6067104  LogD (pH = 7.4) 0.5530375 
Log P 2.026006  Molar Refractivity 79.0752 cm3
Polarizability 30.399157 Å3 Polar Surface Area 138.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196°C expand Show data source
202-207 °C expand Show data source
Optical Rotation
[α]22/D -84.0°, c = 1 in H2O expand Show data source
-83 (c=1 in water) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95%, ee 99% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C14H14N4O4 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 684031 external link
Packaging
1 g in glass bottle
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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