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85922-31-2 molecular structure
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N-[(1S)-1-(naphthalen-1-yl)ethyl]-3,5-dinitrobenzamide

ChemBase ID: 138388
Molecular Formular: C19H15N3O5
Molecular Mass: 365.3395
Monoisotopic Mass: 365.1011706
SMILES and InChIs

SMILES:
C[C@@H](c1cccc2c1cccc2)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
C[C@@H](c1cccc2c1cccc2)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C19H15N3O5/c1-12(17-8-4-6-13-5-2-3-7-18(13)17)20-19(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-12H,1H3,(H,20,23)/t12-/m0/s1
InChIKey:
RUUPGHVIODHXRI-LBPRGKRZSA-N

Cite this record

CBID:138388 http://www.chembase.cn/molecule-138388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S)-1-(naphthalen-1-yl)ethyl]-3,5-dinitrobenzamide
IUPAC Traditional name
N-[(1S)-1-(naphthalen-1-yl)ethyl]-3,5-dinitrobenzamide
Synonyms
(S)-(+)-N-[1-(1-Naphthyl)ethyl]-3,5-dinitrobenzamide
(S)-(+)-N-[1-(1-萘基)乙基]-3,5-二硝基苯甲酰胺
CAS Number
85922-31-2
MDL Number
MFCD00674059
PubChem SID
162232644
24869875
PubChem CID
15038666

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
461628 external link Add to cart Please log in.
Data Source Data ID
PubChem 15038666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.108655  H Acceptors
H Donor LogD (pH = 5.5) 4.0580554 
LogD (pH = 7.4) 4.0580554  Log P 4.0580554 
Molar Refractivity 100.1641 cm3 Polarizability 37.659523 Å3
Polar Surface Area 120.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224-226 °C(lit.) expand Show data source
Optical Rotation
[α]22/D +112°, c = 2 in acetone expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(O2N)2C6H3CONHCH(C10H7)CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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