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148240-65-7 molecular structure
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(1S,2S)-1,2-bis(2-methoxyphenyl)ethane-1,2-diamine

ChemBase ID: 301543
Molecular Formular: C16H20N2O2
Molecular Mass: 272.3422
Monoisotopic Mass: 272.15247789
SMILES and InChIs

SMILES:
COc1ccccc1[C@@H]([C@H](c1ccccc1OC)N)N
Canonical SMILES:
COc1ccccc1[C@@H]([C@H](c1ccccc1OC)N)N
InChI:
InChI=1S/C16H20N2O2/c1-19-13-9-5-3-7-11(13)15(17)16(18)12-8-4-6-10-14(12)20-2/h3-10,15-16H,17-18H2,1-2H3/t15-,16-/m0/s1
InChIKey:
CTMKVJFFLNHDQE-HOTGVXAUSA-N

Cite this record

CBID:301543 http://www.chembase.cn/molecule-301543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1,2-bis(2-methoxyphenyl)ethane-1,2-diamine
IUPAC Traditional name
(1S,2S)-1,2-bis(2-methoxyphenyl)ethane-1,2-diamine
Synonyms
(S,S)-1,2-Bis(2-methoxyphenyl)-1,2-ethanediamine
CAS Number
148240-65-7
MDL Number
MFCD17013980

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5306121  LogD (pH = 7.4) 0.58212465 
Log P 1.8306952  Molar Refractivity 79.3606 cm3
Polarizability 31.703623 Å3 Polar Surface Area 70.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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